GENERAL INFO
| Title: | H6H_ONIOM_P_H |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1368 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C1664H3093FeN407O753S11 |
| Calculation type: | Single point Structure |
| Method(s): | ONIOM B3LYP AMBER - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 12 5 1 5 1 5 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3583.17323652 | Eh |
| low model | 214.974622865635 | Eh |
| high model | -3347.725224162093 | Eh |
| low real | 201.676308358952 | Eh |
| Oniom : Extrapolated energy | -3361.023538668776 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -20.4733895 | Eh |
Spin
S^2
S**2 before annihilation = 6.0078Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -288.4808 | -88.6057 | 232.0698 | 380.6948 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7202.0028 | -13954.6798 | -14877.2668 | 4360.5604 | 1430.6729 | -4605.4402 |
Report data
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