GENERAL INFO
| Title: | //gas_molsimps Fe_31a_26//gas_molsimps/Fe_31a_26 OOH//gas_molsimps/Fe_31a_26/OOH HS Fe_31a_26_OOH_HS-continuegas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195758 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17FeN4O6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1718.67503706 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1718.6750371 | Eh |
Spin
S^2
S**2 before annihilation = 8.7732Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.3761 | 10.7893 | 0.4856 | 13.6676 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.5129 | -199.2718 | -229.5286 | -8.1421 | -3.1830 | -0.3025 |
Report data
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