GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_22//gas_molsimps/Fe_3a1_22 OOH//gas_molsimps/Fe_3a1_22/OOH HS Fe_3a1_22_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195728 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H22FeN4O4 |
| 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: | -1761.62577669 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1761.6257767 | Eh |
Spin
S^2
S**2 before annihilation = 8.7680Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1007 | 10.5580 | -1.7571 | 10.7037 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -109.0464 | -162.1807 | -206.6334 | 1.3730 | 1.1226 | 6.2692 |
Report data
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