GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_1_//gas_molsimps/Fe_3a1_1_ OOH//gas_molsimps/Fe_3a1_1_/OOH LS Fe_3a1_1_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195734 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H24FeN7O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1852.53168465 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1852.5316847 | Eh |
Spin
S^2
S**2 before annihilation = 0.7755Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.3489 | 3.5721 | 6.0750 | 7.4285 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -71.8390 | -125.0250 | -184.2765 | -3.9963 | -1.1728 | -3.6172 |
Report data
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