GENERAL INFO
| Title: | //m06l_molsimps Fe_3a1_1_//m06l_molsimps/Fe_3a1_1_ OH//m06l_molsimps/Fe_3a1_1_/OH LS Fe_3a1_1_OH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196585 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H24FeN7O |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 2 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: | -1777.40284661 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1777.4028466 | Eh |
Spin
S^2
S**2 before annihilation = 0.7652Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3465 | 3.4406 | 10.1537 | 10.9745 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.4427 | -139.2437 | -162.6847 | -1.2569 | 5.3966 | -2.6027 |
Report data
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