GENERAL INFO
| Title: | //gas_molsimps Fe_31a_29//gas_molsimps/Fe_31a_29 OOH//gas_molsimps/Fe_31a_29/OOH HS Fe_31a_29_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195755 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16FeN3O6 |
| 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: | -1549.00829819 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1549.0082982 | Eh |
Spin
S^2
S**2 before annihilation = 8.7676Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.0602 | 8.9611 | -1.6403 | 11.5256 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -126.4621 | -170.3122 | -221.8022 | -6.8345 | -1.4145 | 3.9367 |
Report data
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