GENERAL INFO
| Title: | //gas_molsimps Fe_31a_12//gas_molsimps/Fe_31a_12 OOH//gas_molsimps/Fe_31a_12/OOH LS Fe_31a_12_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195773 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H19FeN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1531.30996944 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1531.3099694 | Eh |
Spin
S^2
S**2 before annihilation = 0.8242Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4906 | -0.9030 | 8.1278 | 8.5486 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.5464 | -180.7641 | -191.4791 | -3.9578 | 1.2864 | 0.3136 |
Report data
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