GENERAL INFO
| Title: | //gas_molsimps Fe_32a_35//gas_molsimps/Fe_32a_35 OOH//gas_molsimps/Fe_32a_35/OOH HS Fe_32a_35_OOH_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195743 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10FeN5O6 |
| 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: | -1426.22543500 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1426.225435 | Eh |
Spin
S^2
S**2 before annihilation = 8.7658Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8991 | 4.9925 | -1.6804 | 6.5538 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.8320 | -145.5316 | -200.8704 | -20.7809 | 3.1457 | -15.6675 |
Report data
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