GENERAL INFO
| Title: | //m06l_molsimps Ni_31a_24//m06l_molsimps/Ni_31a_24 OOH//m06l_molsimps/Ni_31a_24/OOH LS Ni_31a_24_OOH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196373 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18N4NiO4 |
| 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: | -1500.11681210 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1500.1168121 | Eh |
Spin
S^2
S**2 before annihilation = 1.7590Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0953 | 11.1431 | 9.1374 | 14.4107 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.2207 | -162.4055 | -154.1561 | -10.7952 | -5.2084 | -6.3894 |
Report data
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