GENERAL INFO
| Title: | //gas_molsimps Fe_31a_29//gas_molsimps/Fe_31a_29 VAC//gas_molsimps/Fe_31a_29/VAC HS Fe_31a_29_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195754 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H15FeN3O4 |
| 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: | -1398.05235173 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1398.0523517 | Eh |
Spin
S^2
S**2 before annihilation = 6.0130Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.4140 | 5.7998 | -1.2681 | 10.2976 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.6975 | -144.3272 | -219.4670 | -8.5043 | 6.8257 | -7.2295 |
Report data
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