GENERAL INFO
| Title: | /THF 5-Br_T-PMe3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6210 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 15 H 32 Br 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: | -1797.83414397 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1797.834144 | Eh |
Spin
S^2
S**2 before annihilation = 2.0164Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.0662 | 1.3547 | -5.8521 | 10.8756 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -184.7228 | -147.2326 | -165.1327 | 2.0226 | 20.6007 | -6.4968 |
Report data
This HTML file
