GENERAL INFO
| Title: | //gas_molsimps Fe_32a_34//gas_molsimps/Fe_32a_34 OOH//gas_molsimps/Fe_32a_34/OOH LS Fe_32a_34_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195746 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14FeN6O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1485.18642954 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1485.1864295 | Eh |
Spin
S^2
S**2 before annihilation = 0.7892Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6804 | 9.1663 | 6.1437 | 11.3556 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.2871 | -153.8866 | -151.5812 | -0.1075 | 20.7802 | -7.7449 |
Report data
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