GENERAL INFO
| Title: | //m06l_molsimps Fe_3a1_22//m06l_molsimps/Fe_3a1_22 OOH//m06l_molsimps/Fe_3a1_22/OOH HS Fe_3a1_22_OOH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196694 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H22FeN4O4 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -1761.55176340 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1761.5517634 | Eh |
Spin
S^2
S**2 before annihilation = 8.7630Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1661 | 17.2632 | -2.7255 | 17.4778 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.0066 | -162.3224 | -212.8390 | 2.1638 | 0.1957 | 8.8456 |
Report data
This HTML file
