GENERAL INFO
| Title: | /Ni/BS2/PMe3 OATS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68993 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C9H14BrNiP |
| 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: | -4775.52372740 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4775.5237274 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3766 | 2.1193 | 1.6153 | 2.9992 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -98.1542 | -111.8622 | -97.3427 | -7.1702 | -1.4842 | -6.5482 |
Report data
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