GENERAL INFO
| Title: | //gas_molsimps Fe_31a_12//gas_molsimps/Fe_31a_12 VAC//gas_molsimps/Fe_31a_12/VAC HS Fe_31a_12_VAC_HS-continuegas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195772 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H18FeN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1380.33313890 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1380.3331389 | Eh |
Spin
S^2
S**2 before annihilation = 6.0133Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.9742 | -6.1251 | 3.0808 | 9.7800 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -129.5496 | -194.3555 | -156.8035 | -0.4452 | -5.5406 | 1.0818 |
Report data
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