GENERAL INFO
| Title: | op-ni1-q |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96520 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C40H32N10Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylAcetamide |
| Eps= 37.781000 | |
| Eps(inf)= 2.067844 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3600.55489949 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3600.5548995 | Eh |
Spin
S^2
S**2 before annihilation = 0.7560Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1810 | 1.3724 | -8.9585 | 9.0648 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -301.7526 | -276.6323 | -334.2321 | -7.6895 | 1.5465 | 2.1078 |
Report data
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