GENERAL INFO
| Title: | //b3lyp_molsimps Ni_32a_34//b3lyp_molsimps/Ni_32a_34 OH//b3lyp_molsimps/Ni_32a_34/OH LS Ni_32a_34_OH_LSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196232 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14N6NiO3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
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: | -1455.94514392 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1455.9451439 | Eh |
Spin
S^2
S**2 before annihilation = 0.7847Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2947 | 16.4203 | 7.6774 | 18.4234 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.6129 | -171.2198 | -137.6597 | 11.1633 | 26.0441 | -17.5503 |
Report data
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