GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_29//gas_molsimps/Fe_3a1_29 VAC//gas_molsimps/Fe_3a1_29/VAC HS Fe_3a1_29_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195718 |
| 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: | -1398.04146778 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1398.0414678 | Eh |
Spin
S^2
S**2 before annihilation = 6.0125Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0397 | -4.2891 | -0.6371 | 4.7919 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.7837 | -145.6343 | -218.1901 | -9.8298 | 12.4967 | 0.5081 |
Report data
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