GENERAL INFO
| Title: | /Other_Phosphines TS-4-5-I_T-PPh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6269 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 60 H 50 I 1 Ni 1 P 3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -3522.18625046 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3522.1862505 | Eh |
Spin
S^2
S**2 before annihilation = 2.0155Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3257 | 9.6916 | -3.2888 | 11.1111 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -395.9732 | -404.3759 | -385.6948 | -5.7231 | 4.9307 | 2.3765 |
Report data
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