GENERAL INFO
| Title: | //gas_molsimps Fe_31a_11//gas_molsimps/Fe_31a_11 OOH//gas_molsimps/Fe_31a_11/OOH HS Fe_31a_11_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195776 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H21FeN4O4 |
| 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: | -1684.96020423 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1684.9602042 | Eh |
Spin
S^2
S**2 before annihilation = 8.7714Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.5028 | -4.6902 | 8.9266 | 11.0434 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -154.0358 | -210.9999 | -212.0971 | -4.1551 | -1.5764 | 10.7041 |
Report data
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