GENERAL INFO
| Title: | /Other_Phosphines NiPMePh2-3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6270 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 39 H 39 Ni 1 P 3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2703.69784947 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2703.6978495 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0650 | 0.0748 | -0.2618 | 1.0993 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -283.5202 | -270.3780 | -272.5836 | -11.1233 | -4.1495 | -1.7734 |
Report data
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