GENERAL INFO
| Title: | lni0br-t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96527 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C20H16BrN5Ni |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -2 3 |
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: | -5128.98521756 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5128.9852176 | Eh |
Spin
S^2
S**2 before annihilation = 2.0197Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9263 | 1.3453 | -0.3934 | 1.6800 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -193.1342 | -186.8895 | -309.9297 | -0.8554 | 6.3583 | -0.2039 |
Report data
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