GENERAL INFO
| Title: | //b3lyp_molsimps Ni_32a_34//b3lyp_molsimps/Ni_32a_34 OOH//b3lyp_molsimps/Ni_32a_34/OOH HS Ni_32a_34_OOH_HSb3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196231 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14N6NiO4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -1531.10531012 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1531.1053101 | Eh |
Spin
S^2
S**2 before annihilation = 3.7594Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5104 | 13.9176 | 4.6341 | 14.7464 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.5410 | -168.5905 | -143.1743 | 12.2969 | 33.1679 | -9.8860 |
Report data
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