GENERAL INFO
| Title: | lni1br |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96525 |
| 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: | -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: | -5128.89020803 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5128.890208 | Eh |
Spin
S^2
S**2 before annihilation = 0.7926Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.6405 | -0.8676 | -2.3645 | 9.9641 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -210.2212 | -152.5042 | -184.4444 | -8.0718 | 10.8567 | 1.7996 |
Report data
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