GENERAL INFO
| Title: | //m06l_molsimps Fe_31a_29//m06l_molsimps/Fe_31a_29 VAC//m06l_molsimps/Fe_31a_29/VAC HS Fe_31a_29_VAC_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196359 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H15FeN3O4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1398.01328842 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1398.0132884 | Eh |
Spin
S^2
S**2 before annihilation = 6.0336Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.9195 | 6.9891 | -1.1219 | 12.1861 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.1856 | -139.4491 | -234.7149 | -8.5923 | 9.2560 | -10.4368 |
Report data
This HTML file
