GENERAL INFO
| Title: | //m06l_molsimps Fe_31a_18//m06l_molsimps/Fe_31a_18 VAC//m06l_molsimps/Fe_31a_18/VAC HS Fe_31a_18_VAC_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196344 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H18FeN4O3 |
| 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: | -1493.64994594 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1493.6499459 | Eh |
Spin
S^2
S**2 before annihilation = 6.0261Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1282 | 11.0736 | 3.3953 | 11.9974 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.5754 | -217.9855 | -167.8160 | 17.5639 | -2.2319 | 13.7455 |
Report data
This HTML file
