GENERAL INFO
| Title: | lni1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96524 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C20H16N5Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -2554.47931895 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2554.4793189 | Eh |
Spin
S^2
S**2 before annihilation = 0.7722Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.9383 | 0.7810 | -5.6108 | 6.3815 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.0001 | -121.9125 | -135.2642 | -14.4648 | 13.7385 | 7.8215 |
Report data
This HTML file
