GENERAL INFO
| Title: | re-bpy-co3-cl-1e_noneq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/121340 |
| 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: | -1375.13766084 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1375.1376608 | Eh |
Spin
S^2
S**2 before annihilation = 0.7563Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 27.1370 | -7.0092 | 4.2169 | 28.3431 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -294.0017 | -151.1861 | -169.5205 | 39.3753 | -21.3809 | 4.7456 |
Report data
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