GENERAL INFO
| Title: | /CP_PhPAdDalPhos_pathway/C_om Ni_e2-PhPOOMe2PhPAdDalPhos_om_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478205 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C36H41NiO6P3 |
| 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: | -4380.61572337 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4380.6157234 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4523 | 4.5608 | 1.5990 | 5.4196 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -292.8847 | -275.4064 | -295.6454 | 8.1526 | 13.2223 | -3.5519 |
Report data
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