GENERAL INFO
| Title: | //gas_molsimps Fe_31a_23//gas_molsimps/Fe_31a_23 OH//gas_molsimps/Fe_31a_23/OH HS Fe_31a_23_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195762 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H20FeN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1532.81531609 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1532.8153161 | Eh |
Spin
S^2
S**2 before annihilation = 8.7617Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2866 | 10.0346 | 7.6435 | 12.8197 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.0762 | -166.9211 | -177.0741 | -4.6001 | -2.1080 | -17.6535 |
Report data
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