GENERAL INFO
| Title: | //m06l_molsimps Ni_3a1_24//m06l_molsimps/Ni_3a1_24 VAC//m06l_molsimps/Ni_3a1_24/VAC HS Ni_3a1_24_VAC_HSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196692 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17N4NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
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: | -1349.18643597 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1349.186436 | Eh |
Spin
S^2
S**2 before annihilation = 2.0064Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0010 | 14.3806 | -8.0719 | 16.4911 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.6949 | -140.7987 | -135.3513 | -0.0068 | 0.0019 | 35.4213 |
Report data
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