GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_19//gas_molsimps/Fe_3a1_19 OOH//gas_molsimps/Fe_3a1_19/OOH HS Fe_3a1_19_OOH_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195737 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20FeN6O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1793.62444021 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1793.6244402 | Eh |
Spin
S^2
S**2 before annihilation = 8.7684Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9266 | 11.4850 | -3.8896 | 12.4740 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.7518 | -160.2980 | -211.3285 | 4.6688 | -1.4630 | 5.5679 |
Report data
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