GENERAL INFO
| Title: | /Other_Phosphines TS-4-5-I-PMe2Ph |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6265 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 30 H 38 I 1 Ni 1 P 3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - 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: | -2371.43028050 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2371.4302805 | Eh |
Spin
S^2
S**2 before annihilation = 0.5479Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.9776 | -7.1661 | -0.2763 | 7.7650 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -249.6888 | -258.8202 | -245.0021 | 15.8288 | 1.5411 | -1.6728 |
Report data
This HTML file
