GENERAL INFO
| Title: | /Other_Phosphines 3-I-PMePh2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6254 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 32 H 31 I 1 Ni 1 P 2 |
| 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: | -2102.09126305 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2102.0912631 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2160 | 5.0603 | 0.3714 | 5.5367 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -237.1040 | -225.8258 | -224.7385 | -23.3131 | -7.2717 | -7.4532 |
Report data
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