GENERAL INFO
| Title: | /hat_mechanism/bistrifluoromethylbenzene B1-BH3_Ar-CF2_pi-stack_HAT_TS_nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327825 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C13H15BF5N2 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1138.04992599 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1138.049926 | Eh |
Spin
S^2
S**2 before annihilation = 0.7693Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9465 | 5.4671 | 7.1292 | 9.1926 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -135.9871 | -119.8552 | -115.6207 | -1.4294 | -17.8233 | 0.2763 |
Report data
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