GENERAL INFO
| Title: | //m06l_molsimps Fe_31a_26//m06l_molsimps/Fe_31a_26 VAC//m06l_molsimps/Fe_31a_26/VAC HS Fe_31a_26_VAC_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196524 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H16FeN4O4 |
| 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: | -1567.65506819 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1567.6550682 | Eh |
Spin
S^2
S**2 before annihilation = 6.0443Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.9255 | 12.0421 | 1.5796 | 15.0722 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.5048 | -163.9083 | -251.2708 | -1.5390 | 12.4759 | -4.8330 |
Report data
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