GENERAL INFO
| Title: | //gas_molsimps Fe_31a_26//gas_molsimps/Fe_31a_26 VAC//gas_molsimps/Fe_31a_26/VAC HS Fe_31a_26_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195757 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H16FeN4O4 |
| 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: | -1567.71498472 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1567.7149847 | Eh |
Spin
S^2
S**2 before annihilation = 6.0207Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.3565 | 9.7710 | 0.5922 | 12.2451 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -125.8095 | -169.2832 | -237.2035 | -4.2161 | 7.5404 | -2.5988 |
Report data
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