GENERAL INFO
| Title: | sp_ts_CF3_addition_to_internal_carbon_radical_interm_Cl_4-phenyl |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97600 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C11H12ClF3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -1186.37514033 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1186.3751403 | Eh |
Spin
S^2
S**2 before annihilation = 2.0248Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2136 | -2.9303 | -1.8729 | 3.6834 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.1377 | -109.3886 | -96.0095 | 0.3528 | 1.6150 | -2.8905 |
Report data
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