GENERAL INFO
| Title: | /CN_PhPAdDalPhos_pathway/A-i1 NiNMe2PhPhPAdDalPhos_i1_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478241 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C36H41NNiO3P2 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
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: | -3868.17969087 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3868.1796909 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5682 | 8.2091 | -0.3213 | 8.3637 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -267.8794 | -273.1719 | -258.6680 | -5.6151 | 2.2217 | 1.5126 |
Report data
This HTML file
