GENERAL INFO
| Title: | //m06l_molsimps Fe_31a_23//m06l_molsimps/Fe_31a_23 OOH//m06l_molsimps/Fe_31a_23/OOH LS Fe_31a_23_OOH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196481 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H20FeN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -1607.91703290 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1607.9170329 | Eh |
Spin
S^2
S**2 before annihilation = 0.7654Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.7872 | 11.4198 | 10.4141 | 16.5033 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.6454 | -179.3647 | -173.7773 | -0.2263 | -0.0640 | -10.6597 |
Report data
This HTML file
