GENERAL INFO
| Title: | /THF TS-4-5-I-PMe3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6235 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 15 H 32 I 1 Ni 1 P 3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - 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: | -1796.04522643 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1796.0452264 | Eh |
Spin
S^2
S**2 before annihilation = 0.5095Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3200 | 2.9958 | -5.1778 | 7.3788 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -195.7631 | -159.8975 | -171.5501 | -9.8209 | 21.8378 | -2.7681 |
Report data
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