GENERAL INFO
| Title: | lni2oac |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96521 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C22H19N5NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -2783.09721377 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2783.0972138 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0544 | -0.1821 | 1.6578 | 1.9732 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -182.5889 | -123.8742 | -164.5917 | -10.0656 | -2.8330 | -1.0640 |
Report data
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