GENERAL INFO
| Title: | //b3lyp_molsimps Ni_32a_35//b3lyp_molsimps/Ni_32a_35 OH//b3lyp_molsimps/Ni_32a_35/OH LS//b3lyp_molsimps/Ni_32a_35/OH/LS back Ni_32a_35_OH_LS-b_3e-1b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196229 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10N5NiO5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -1396.97545221 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1396.9754522 | Eh |
Spin
S^2
S**2 before annihilation = 0.7833Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0338 | 6.4114 | -0.0023 | 6.7262 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.6570 | -115.5296 | -225.9215 | -23.7194 | -0.0062 | 0.0049 |
Report data
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