GENERAL INFO
| Title: | sp_ts_CF3_addition_to_internal_carbon_4-phenyl-1-butene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97597 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C11H12F3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -726.186244314 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -726.1862443 | Eh |
Spin
S^2
S**2 before annihilation = 0.7723Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6701 | 1.7055 | 0.0775 | 1.8340 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.5531 | -79.2414 | -83.0711 | -3.1588 | -0.5226 | 2.8696 |
Report data
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