GENERAL INFO
| Title: | //gas_molsimps Fe_31a_9_//gas_molsimps/Fe_31a_9_ VAC//gas_molsimps/Fe_31a_9_/VAC HS Fe_31a_9_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195748 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H19FeN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1550.00364159 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1550.0036416 | Eh |
Spin
S^2
S**2 before annihilation = 6.0385Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.4917 | -5.0391 | 4.5072 | 9.3728 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.3629 | -209.2814 | -179.7488 | 4.7425 | 4.0288 | -9.1450 |
Report data
This HTML file
