GENERAL INFO
| Title: | //gas_molsimps Fe_31a_20//gas_molsimps/Fe_31a_20 OH//gas_molsimps/Fe_31a_20/OH HS Fe_31a_20_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195765 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21FeN5O3 |
| 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: | -1702.47882976 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1702.4788298 | Eh |
Spin
S^2
S**2 before annihilation = 8.7629Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8914 | 5.8490 | 11.1015 | 12.6898 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.8829 | -177.3963 | -194.3645 | 13.3743 | -8.1003 | -15.1213 |
Report data
This HTML file
