GENERAL INFO
| Title: | //gas_molsimps Fe_31a_18//gas_molsimps/Fe_31a_18 OH//gas_molsimps/Fe_31a_18/OH HS Fe_31a_18_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195768 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H19FeN4O4 |
| 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: | -1569.54347092 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1569.5434709 | Eh |
Spin
S^2
S**2 before annihilation = 8.7616Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0213 | 7.0647 | 7.2683 | 10.5767 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.9197 | -210.1104 | -189.3647 | 15.2630 | 1.7912 | -4.1441 |
Report data
This HTML file
