GENERAL INFO
| Title: | /Other_Phosphines TS-1-2-I-PMePh2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6289 |
| 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: | -2946.81030933 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2946.8103093 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.5098 | 0.3829 | -2.8669 | 3.8295 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -317.4302 | -322.7368 | -327.6173 | -10.6805 | -0.8164 | -1.4973 |
Report data
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