GENERAL INFO
| Title: | /PhCl_OA/PAdDalPhos/NiPAdDalPhos_OAPhCl NiPAdDalPhos_OAPhCl_i2_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478278 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C36H39ClNiO3P2 |
| 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: | -4272.45469549 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4272.4546955 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3229 | 5.2554 | 1.2222 | 5.4053 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -268.2408 | -279.8327 | -268.2822 | 6.5712 | 3.7905 | -2.4216 |
Report data
This HTML file
