GENERAL INFO
| Title: | /Other_Phosphines 5-I_T-PPh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6292 |
| 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: | -3522.20736581 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3522.2073658 | Eh |
Spin
S^2
S**2 before annihilation = 2.0159Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4911 | 9.4035 | -4.6139 | 11.8265 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -394.6739 | -398.5661 | -385.5941 | -11.0599 | 7.0133 | 8.3884 |
Report data
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