GENERAL INFO
| Title: | //m06l_molsimps Fe_3a1_26//m06l_molsimps/Fe_3a1_26 OOH//m06l_molsimps/Fe_3a1_26/OOH HS Fe_3a1_26_OOH_HS-retrym06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196637 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17FeN4O6 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
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: | -1718.60076964 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1718.6007696 | Eh |
Spin
S^2
S**2 before annihilation = 8.7623Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4846 | -1.0098 | 2.2327 | 3.4897 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.4576 | -183.6203 | -239.2930 | -0.5808 | -0.1682 | 35.2645 |
Report data
This HTML file
