GENERAL INFO
| Title: | //gas_molsimps Fe_31a_29//gas_molsimps/Fe_31a_29 OH//gas_molsimps/Fe_31a_29/OH HS Fe_31a_29_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195756 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16FeN3O5 |
| 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: | -1473.86916831 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1473.8691683 | Eh |
Spin
S^2
S**2 before annihilation = 8.7610Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.4297 | 7.3803 | 2.0563 | 10.6723 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.6922 | -166.5979 | -210.2680 | 5.3593 | 5.6228 | 11.2588 |
Report data
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