GENERAL INFO
| Title: | /DGPC CAS_DGPC_TS_H2Z |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1594 |
| 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: | -4550.81498747 | Eh |
| low model | 139.019409852700 | Eh |
| high model | -4288.973184161269 | Eh |
| low real | 120.956431098319 | Eh |
| Oniom : Extrapolated energy | -4307.036162915650 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -122.8223935 | Eh |
Spin
S^2
S**2 before annihilation = 6.6824Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 159.6610 | -385.8652 | 20.7037 | 418.1055 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12750.1260 | -13330.9061 | -13417.9498 | -1141.2315 | -2607.8524 | -2607.2561 |
Report data
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