GENERAL INFO
| Title: | /Other_Phosphines 1-I-PMePh2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6252 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 45 H 44 I 1 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: | -2946.82558215 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2946.8255822 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5495 | -0.0087 | -2.0867 | 2.1578 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -336.2385 | -325.9075 | -344.3497 | -14.6474 | -22.1912 | -21.5592 |
Report data
This HTML file
