GENERAL INFO
| Title: | /Cu/BS2/PMe3 B0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68926 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C6H18BrCuP2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5137.29654573 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5137.2965457 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.8785 | 1.9272 | -0.7074 | 8.1416 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -133.7159 | -74.0869 | -93.8916 | -23.6316 | -22.9830 | 11.4255 |
Report data
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