GENERAL INFO
| Title: | //m06l_molsimps Ni_32a_35//m06l_molsimps/Ni_32a_35 OOH//m06l_molsimps/Ni_32a_35/OOH HS Ni_32a_35_OOH_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196469 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10N5NiO6 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
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: | -1472.05149762 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1472.0514976 | Eh |
Spin
S^2
S**2 before annihilation = 3.7617Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8690 | 3.8313 | -3.0957 | 6.2635 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -113.6053 | -123.3416 | -221.3925 | -27.3911 | 5.4019 | -0.8175 |
Report data
This HTML file
