GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_26//gas_molsimps/Fe_3a1_26 OOH//gas_molsimps/Fe_3a1_26/OOH HS Fe_3a1_26_OOH_HS-retrygas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195725 |
| 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: | -1718.66340464 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1718.6634046 | Eh |
Spin
S^2
S**2 before annihilation = 8.7664Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6636 | -2.0402 | 1.0536 | 2.8355 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.7620 | -189.0195 | -231.7872 | 0.3923 | -0.1947 | 26.2700 |
Report data
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