GENERAL INFO
| Title: | re-bpy-co3-cl-1e_eq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/121351 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Apaloo-Messan, Edmond |
| Formula: | C13H8ClN2O3Re |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1375.17355198 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1375.173552 | Eh |
Spin
S^2
S**2 before annihilation = 0.7572Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 27.2321 | -6.9997 | 5.1561 | 28.5861 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -290.8658 | -147.0537 | -173.2896 | 39.4328 | -26.3062 | 5.7005 |
Report data
This HTML file
