GENERAL INFO
| Title: | sp_ts_CF3_addition_to_4-phenyl-1-butene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97596 |
| 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: | -726.190961721 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -726.1909617 | Eh |
Spin
S^2
S**2 before annihilation = 0.7618Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5170 | 1.5722 | 0.1911 | 1.6661 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -82.7221 | -80.8541 | -82.3235 | -3.4068 | 0.4008 | 4.1805 |
Report data
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