GENERAL INFO
| Title: | H6H_ONIOM_HAT1-C6 |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/1373 |
| 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: | -3583.11138737 | Eh |
| low model | 8.883977070064 | Eh |
| high model | -3347.664701967786 | Eh |
| low real | -4.409232420605 | Eh |
| Oniom : Extrapolated energy | -3360.957911458454 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -226.5627083 | Eh |
Spin
S^2
S**2 before annihilation = 6.8106Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -286.1008 | -88.3888 | 229.1685 | 377.0735 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7195.5595 | -13965.5807 | -14856.0225 | 4378.0639 | 1419.7899 | -4621.5232 |
Report data
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