Created with ESIgen
Created
January 25, 2018 09:35
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Save anonymous/8a5890c9e18de78ba90e67c3109b074f to your computer and use it in GitHub Desktop.
ESIgen report #f3846a48-e48c-4298-8cf1-1f5efb7a354e
Requested operations
P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas Freq
Relevant magnitudes
| Datum | Value |
|---|---|
| Charge | -1 |
| Multiplicity | 2 |
| Stoichiometry | C34H30FeN4O4(1-,2) |
| Number of Basis Functions | 788 |
| Electronic Energy (eV) | -1957.86428957 |
| Sum of electronic and zero-point Energies (eV) | -53260.74474565511 |
| Sum of electronic and thermal Energies (eV) | -53259.648017992055 |
| Sum of electronic and thermal Enthalpies (eV) | -53259.62233044457 |
| Sum of electronic and thermal Free Energies (eV) | -53262.78361310275 |
| Number of Imaginary Frequencies | 0 |
| Mean of alpha and beta Electrons | 155 |
Molecular Geometry in Cartesian Coordinates
Fe 1.127630 -0.005117 0.027772
C -1.599648 -1.333076 -0.144565
C -2.254685 -2.632422 -0.323773
C -4.369083 -2.838966 1.042503
C -5.893520 -3.080919 1.061460
O -6.437954 -3.055589 2.205591
O -6.484507 -3.289499 -0.038219
C 2.470236 -2.731600 -0.176862
C 3.769129 -3.395720 -0.178070
C 6.916492 -3.452476 -0.565418
C 3.859861 1.324597 0.161464
C 4.523601 2.617876 0.246268
C 2.946362 5.925502 -0.335188
C -0.204997 2.697929 0.318913
C -1.510483 3.348635 0.437990
C -4.543731 2.467047 -1.065280
C -6.074820 2.658533 -1.107699
O -6.604224 2.592825 -2.257210
O -6.685081 2.874099 -0.019962
N 2.496100 1.466663 0.136863
H -2.387155 -5.357946 -0.667357
H -0.912534 -5.557712 0.291426
H -0.799654 -5.367774 -1.456966
H 3.159108 -5.411429 0.253876
H 4.912540 -5.154715 0.238414
H 4.015028 -5.228894 -1.279886
H 6.272395 3.859270 0.381412
H 6.464086 2.437771 -0.653095
H 6.458613 2.248407 1.098755
H -2.761896 5.072385 0.698230
H -1.275525 5.380477 -0.213544
H -1.201137 5.169272 1.534339
H 7.996341 -3.440445 -0.451671
H 6.495373 -4.253302 -1.164519
H 3.187262 6.982161 -0.268568
H 2.080411 5.657984 -0.932944
H -4.173404 -1.885876 1.548915
H -3.899590 -3.609414 1.666825
H -3.960668 -3.795295 -0.847336
H -4.212285 -2.066840 -0.967485
H -4.302908 1.528792 -1.579238
H -4.091889 3.263293 -1.670295
H -4.231491 3.401361 0.852471
H -4.373768 1.657385 0.929313
H -3.374387 -0.171963 -0.004463
H 1.288991 -4.484497 -0.406194
H 5.629324 0.159384 0.136990
H 0.954590 4.464285 0.490907
H 6.664102 -1.692912 0.534704
H 4.609551 5.350896 0.796435
C 1.251901 -3.408015 -0.293142
C 0.003781 -2.816465 -0.275414
C 3.961671 -1.137503 0.009464
C 4.708555 -2.402292 -0.070831
C 3.971653 -4.874133 -0.242873
C 6.161755 -2.491390 -0.008355
C 4.548224 0.109983 0.107808
C 6.005239 2.806400 0.271944
C 2.258459 2.822240 0.218253
C 3.532709 3.562927 0.245126
C 3.720469 5.010000 0.268470
C 1.006836 3.393780 0.346998
C -1.702471 4.818145 0.625074
C -1.703390 1.111722 0.153825
C -2.445657 2.362683 0.335754
C -3.735783 -2.843250 -0.358891
C -1.255145 -3.554806 -0.399691
C -1.348541 -5.035649 -0.568299
C -2.292543 -0.127908 0.000650
C -3.937186 2.477119 0.348249
N -0.237294 -1.462838 -0.128942
N 2.605738 -1.372010 -0.057612
N -0.339570 1.347198 0.157075
Frequencies
1. 18.5290 cm-1 (Symmetry: A)
2. 27.6232 cm-1 (Symmetry: A)
3. 28.4097 cm-1 (Symmetry: A)
4. 37.3502 cm-1 (Symmetry: A)
5. 39.2764 cm-1 (Symmetry: A)
6. 43.8941 cm-1 (Symmetry: A)
7. 45.8480 cm-1 (Symmetry: A)
8. 52.1594 cm-1 (Symmetry: A)
9. 62.3195 cm-1 (Symmetry: A)
10. 66.1784 cm-1 (Symmetry: A)
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| TITLE unknown | |
| MODEL 1 | |
| HETATM 1 Fe1 UNK 1 1.128 -0.005 0.028 1.00 0.00 Fe | |
| ATOM 2 C1 UNK 1 -1.600 -1.333 -0.145 1.00 0.00 C | |
| ATOM 3 C2 UNK 1 -2.255 -2.632 -0.324 1.00 0.00 C | |
| ATOM 4 C3 UNK 1 -4.369 -2.839 1.043 1.00 0.00 C | |
| ATOM 5 C4 UNK 1 -5.894 -3.081 1.061 1.00 0.00 C | |
| ATOM 6 O1 UNK 1 -6.438 -3.056 2.206 1.00 0.00 O | |
| ATOM 7 O2 UNK 1 -6.485 -3.289 -0.038 1.00 0.00 O | |
| ATOM 8 C5 UNK 1 2.470 -2.732 -0.177 1.00 0.00 C | |
| ATOM 9 C6 UNK 1 3.769 -3.396 -0.178 1.00 0.00 C | |
| ATOM 10 C7 UNK 1 6.916 -3.452 -0.565 1.00 0.00 C | |
| ATOM 11 C8 UNK 1 3.860 1.325 0.161 1.00 0.00 C | |
| ATOM 12 C9 UNK 1 4.524 2.618 0.246 1.00 0.00 C | |
| ATOM 13 C10 UNK 1 2.946 5.926 -0.335 1.00 0.00 C | |
| ATOM 14 C11 UNK 1 -0.205 2.698 0.319 1.00 0.00 C | |
| ATOM 15 C12 UNK 1 -1.510 3.349 0.438 1.00 0.00 C | |
| ATOM 16 C13 UNK 1 -4.544 2.467 -1.065 1.00 0.00 C | |
| ATOM 17 C14 UNK 1 -6.075 2.659 -1.108 1.00 0.00 C | |
| ATOM 18 O3 UNK 1 -6.604 2.593 -2.257 1.00 0.00 O | |
| ATOM 19 O4 UNK 1 -6.685 2.874 -0.020 1.00 0.00 O | |
| ATOM 20 N1 UNK 1 2.496 1.467 0.137 1.00 0.00 N | |
| ATOM 21 H1 UNK 1 -2.387 -5.358 -0.667 1.00 0.00 H | |
| ATOM 22 H2 UNK 1 -0.913 -5.558 0.291 1.00 0.00 H | |
| ATOM 23 H3 UNK 1 -0.800 -5.368 -1.457 1.00 0.00 H | |
| ATOM 24 H4 UNK 1 3.159 -5.411 0.254 1.00 0.00 H | |
| ATOM 25 H5 UNK 1 4.913 -5.155 0.238 1.00 0.00 H | |
| ATOM 26 H6 UNK 1 4.015 -5.229 -1.280 1.00 0.00 H | |
| ATOM 27 H7 UNK 1 6.272 3.859 0.381 1.00 0.00 H | |
| ATOM 28 H8 UNK 1 6.464 2.438 -0.653 1.00 0.00 H | |
| ATOM 29 H9 UNK 1 6.459 2.248 1.099 1.00 0.00 H | |
| ATOM 30 H10 UNK 1 -2.762 5.072 0.698 1.00 0.00 H | |
| ATOM 31 H11 UNK 1 -1.276 5.380 -0.214 1.00 0.00 H | |
| ATOM 32 H12 UNK 1 -1.201 5.169 1.534 1.00 0.00 H | |
| ATOM 33 H13 UNK 1 7.996 -3.440 -0.452 1.00 0.00 H | |
| ATOM 34 H14 UNK 1 6.495 -4.253 -1.165 1.00 0.00 H | |
| ATOM 35 H15 UNK 1 3.187 6.982 -0.269 1.00 0.00 H | |
| ATOM 36 H16 UNK 1 2.080 5.658 -0.933 1.00 0.00 H | |
| ATOM 37 H17 UNK 1 -4.173 -1.886 1.549 1.00 0.00 H | |
| ATOM 38 H18 UNK 1 -3.900 -3.609 1.667 1.00 0.00 H | |
| ATOM 39 H19 UNK 1 -3.961 -3.795 -0.847 1.00 0.00 H | |
| ATOM 40 H20 UNK 1 -4.212 -2.067 -0.967 1.00 0.00 H | |
| ATOM 41 H21 UNK 1 -4.303 1.529 -1.579 1.00 0.00 H | |
| ATOM 42 H22 UNK 1 -4.092 3.263 -1.670 1.00 0.00 H | |
| ATOM 43 H23 UNK 1 -4.231 3.401 0.852 1.00 0.00 H | |
| ATOM 44 H24 UNK 1 -4.374 1.657 0.929 1.00 0.00 H | |
| ATOM 45 H25 UNK 1 -3.374 -0.172 -0.004 1.00 0.00 H | |
| ATOM 46 H26 UNK 1 1.289 -4.484 -0.406 1.00 0.00 H | |
| ATOM 47 H27 UNK 1 5.629 0.159 0.137 1.00 0.00 H | |
| ATOM 48 H28 UNK 1 0.955 4.464 0.491 1.00 0.00 H | |
| ATOM 49 H29 UNK 1 6.664 -1.693 0.535 1.00 0.00 H | |
| ATOM 50 H30 UNK 1 4.610 5.351 0.796 1.00 0.00 H | |
| ATOM 51 C15 UNK 1 1.252 -3.408 -0.293 1.00 0.00 C | |
| ATOM 52 C16 UNK 1 0.004 -2.816 -0.275 1.00 0.00 C | |
| ATOM 53 C17 UNK 1 3.962 -1.138 0.009 1.00 0.00 C | |
| ATOM 54 C18 UNK 1 4.709 -2.402 -0.071 1.00 0.00 C | |
| ATOM 55 C19 UNK 1 3.972 -4.874 -0.243 1.00 0.00 C | |
| ATOM 56 C20 UNK 1 6.162 -2.491 -0.008 1.00 0.00 C | |
| ATOM 57 C21 UNK 1 4.548 0.110 0.108 1.00 0.00 C | |
| ATOM 58 C22 UNK 1 6.005 2.806 0.272 1.00 0.00 C | |
| ATOM 59 C23 UNK 1 2.258 2.822 0.218 1.00 0.00 C | |
| ATOM 60 C24 UNK 1 3.533 3.563 0.245 1.00 0.00 C | |
| ATOM 61 C25 UNK 1 3.720 5.010 0.268 1.00 0.00 C | |
| ATOM 62 C26 UNK 1 1.007 3.394 0.347 1.00 0.00 C | |
| ATOM 63 C27 UNK 1 -1.702 4.818 0.625 1.00 0.00 C | |
| ATOM 64 C28 UNK 1 -1.703 1.112 0.154 1.00 0.00 C | |
| ATOM 65 C29 UNK 1 -2.446 2.363 0.336 1.00 0.00 C | |
| ATOM 66 C30 UNK 1 -3.736 -2.843 -0.359 1.00 0.00 C | |
| ATOM 67 C31 UNK 1 -1.255 -3.555 -0.400 1.00 0.00 C | |
| ATOM 68 C32 UNK 1 -1.349 -5.036 -0.568 1.00 0.00 C | |
| ATOM 69 C33 UNK 1 -2.293 -0.128 0.001 1.00 0.00 C | |
| ATOM 70 C34 UNK 1 -3.937 2.477 0.348 1.00 0.00 C | |
| ATOM 71 N2 UNK 1 -0.237 -1.463 -0.129 1.00 0.00 N | |
| ATOM 72 N3 UNK 1 2.606 -1.372 -0.058 1.00 0.00 N | |
| ATOM 73 N4 UNK 1 -0.340 1.347 0.157 1.00 0.00 N | |
| ENDMDL | |
| END |
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| Fe 1.127630 -0.005117 0.027772 | |
| C -1.599648 -1.333076 -0.144565 | |
| C -2.254685 -2.632422 -0.323773 | |
| C -4.369083 -2.838966 1.042503 | |
| C -5.893520 -3.080919 1.061460 | |
| O -6.437954 -3.055589 2.205591 | |
| O -6.484507 -3.289499 -0.038219 | |
| C 2.470236 -2.731600 -0.176862 | |
| C 3.769129 -3.395720 -0.178070 | |
| C 6.916492 -3.452476 -0.565418 | |
| C 3.859861 1.324597 0.161464 | |
| C 4.523601 2.617876 0.246268 | |
| C 2.946362 5.925502 -0.335188 | |
| C -0.204997 2.697929 0.318913 | |
| C -1.510483 3.348635 0.437990 | |
| C -4.543731 2.467047 -1.065280 | |
| C -6.074820 2.658533 -1.107699 | |
| O -6.604224 2.592825 -2.257210 | |
| O -6.685081 2.874099 -0.019962 | |
| N 2.496100 1.466663 0.136863 | |
| H -2.387155 -5.357946 -0.667357 | |
| H -0.912534 -5.557712 0.291426 | |
| H -0.799654 -5.367774 -1.456966 | |
| H 3.159108 -5.411429 0.253876 | |
| H 4.912540 -5.154715 0.238414 | |
| H 4.015028 -5.228894 -1.279886 | |
| H 6.272395 3.859270 0.381412 | |
| H 6.464086 2.437771 -0.653095 | |
| H 6.458613 2.248407 1.098755 | |
| H -2.761896 5.072385 0.698230 | |
| H -1.275525 5.380477 -0.213544 | |
| H -1.201137 5.169272 1.534339 | |
| H 7.996341 -3.440445 -0.451671 | |
| H 6.495373 -4.253302 -1.164519 | |
| H 3.187262 6.982161 -0.268568 | |
| H 2.080411 5.657984 -0.932944 | |
| H -4.173404 -1.885876 1.548915 | |
| H -3.899590 -3.609414 1.666825 | |
| H -3.960668 -3.795295 -0.847336 | |
| H -4.212285 -2.066840 -0.967485 | |
| H -4.302908 1.528792 -1.579238 | |
| H -4.091889 3.263293 -1.670295 | |
| H -4.231491 3.401361 0.852471 | |
| H -4.373768 1.657385 0.929313 | |
| H -3.374387 -0.171963 -0.004463 | |
| H 1.288991 -4.484497 -0.406194 | |
| H 5.629324 0.159384 0.136990 | |
| H 0.954590 4.464285 0.490907 | |
| H 6.664102 -1.692912 0.534704 | |
| H 4.609551 5.350896 0.796435 | |
| C 1.251901 -3.408015 -0.293142 | |
| C 0.003781 -2.816465 -0.275414 | |
| C 3.961671 -1.137503 0.009464 | |
| C 4.708555 -2.402292 -0.070831 | |
| C 3.971653 -4.874133 -0.242873 | |
| C 6.161755 -2.491390 -0.008355 | |
| C 4.548224 0.109983 0.107808 | |
| C 6.005239 2.806400 0.271944 | |
| C 2.258459 2.822240 0.218253 | |
| C 3.532709 3.562927 0.245126 | |
| C 3.720469 5.010000 0.268470 | |
| C 1.006836 3.393780 0.346998 | |
| C -1.702471 4.818145 0.625074 | |
| C -1.703390 1.111722 0.153825 | |
| C -2.445657 2.362683 0.335754 | |
| C -3.735783 -2.843250 -0.358891 | |
| C -1.255145 -3.554806 -0.399691 | |
| C -1.348541 -5.035649 -0.568299 | |
| C -2.292543 -0.127908 0.000650 | |
| C -3.937186 2.477119 0.348249 | |
| N -0.237294 -1.462838 -0.128942 | |
| N 2.605738 -1.372010 -0.057612 | |
| N -0.339570 1.347198 0.157075 |
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