GENERAL INFO
| Title: | /DGPC CAS_DGPC_ES |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1600 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C1558H3074FeN453O801S9 |
| Calculation type: | Single point Structure |
| Method(s): | ONIOM B3LYP AMBER - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -13 5 1 5 1 5 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4550.85031654 | Eh |
| low model | -1.840663773646 | Eh |
| high model | -4289.014009185278 | Eh |
| low real | -19.891554695639 | Eh |
| Oniom : Extrapolated energy | -4307.064900107271 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -263.6769711 | Eh |
Spin
S^2
S**2 before annihilation = 6.0562Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 152.8908 | -388.2863 | 16.6972 | 417.6369 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12780.2013 | -13386.0942 | -13458.6077 | -1210.9235 | -2653.6787 | -2654.2579 |
Report data
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