GENERAL INFO
| Title: | sp_radical_interm_CF3_terminal_carbon_4-Ph-1-butene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97604 |
| 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 |
Full point group
| Full point group | C1 | NOp | 1 |
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: | -726.246967880 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -726.2469679 | Eh |
Spin
S^2
S**2 before annihilation = 0.7541Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8253 | 0.2611 | -1.0187 | 3.0147 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.4844 | -76.3741 | -86.1602 | 0.8759 | -4.6185 | 0.2350 |
Report data
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