GENERAL INFO
| Title: | //m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 OOH//m06l_molsimps/Fe_31a_12/OOH LS Fe_31a_12_OOH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196406 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H19FeN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -1531.21557981 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1531.2155798 | Eh |
Spin
S^2
S**2 before annihilation = 0.7751Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1718 | -1.0321 | 12.3441 | 12.5761 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.5086 | -177.9107 | -189.7295 | -5.6674 | 2.4347 | 0.1627 |
Report data
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