GENERAL INFO
| Title: | /Pd/BS2/PMe3 RETS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69091 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C15H19PPd |
| 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: | -1052.65538115 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1052.6553811 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.3815 | -0.8900 | -0.0181 | 4.4710 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.5088 | -126.5160 | -116.9996 | -2.1837 | 0.2282 | -0.9998 |
Report data
This HTML file
