GENERAL INFO
| Title: | /DHC CAS_DHC_S |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1590 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Wojdyła, Zuzanna |
| Formula: | C1557H3098FeN451O816S9 |
| 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: | -4234.42340073 | Eh |
| low model | -1.587982968511 | Eh |
| high model | -3967.874730765131 | Eh |
| low real | -19.952775125088 | Eh |
| Oniom : Extrapolated energy | -3986.239522921708 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -268.1366529 | Eh |
Spin
S^2
S**2 before annihilation = 6.0566Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -192.4482 | 52.9544 | -135.4719 | 241.2325 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -11493.6851 | -12151.6277 | -11135.0678 | 2705.7092 | 2641.1381 | -2805.5605 |
Report data
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