GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_5_//gas_molsimps/Fe_3a1_5_ VAC//gas_molsimps/Fe_3a1_5_/VAC HS Fe_3a1_5_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195715 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H23FeN5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1515.87620845 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1515.8762084 | Eh |
Spin
S^2
S**2 before annihilation = 6.0131Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3136 | 0.7819 | 0.3285 | 3.4204 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.4536 | -110.9122 | -131.9222 | 7.2189 | -0.8387 | -0.2294 |
Report data
This HTML file
