GENERAL INFO
| Title: | /Other_Phosphines TS-4-5-I_T-PMe2Ph |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6253 |
| 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 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: | -2371.41481593 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2371.4160577 | Eh |
Spin
S^2
S**2 before annihilation = 2.0154Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.5482 | -10.0776 | -0.8740 | 11.5370 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -254.0530 | -265.7772 | -244.9871 | 25.1319 | 6.1757 | -2.9008 |
Report data
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