GENERAL INFO
| Title: | //m06l_molsimps Fe_3a1_29//m06l_molsimps/Fe_3a1_29 OH//m06l_molsimps/Fe_3a1_29/OH HS Fe_3a1_29_OH_HSbm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196624 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H16FeN3O5 |
| 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: | -1473.83278430 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1473.8327843 | Eh |
Spin
S^2
S**2 before annihilation = 8.7573Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1767 | 2.6741 | 0.1030 | 2.6819 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.5616 | -160.1778 | -218.7991 | -11.7262 | 16.6687 | 14.2573 |
Report data
This HTML file
