GENERAL INFO
| Title: | /hat_mechanism/bistrifluoromethylbenzene B1-BH3_Ar-CF2_no-pi-stack_HAT_TS_nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327823 |
| 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: | -1138.04538519 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1138.0453852 | Eh |
Spin
S^2
S**2 before annihilation = 0.7718Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.3570 | 4.3666 | -3.8105 | 11.0064 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.6500 | -103.6876 | -132.6576 | -0.6017 | -6.9853 | 1.9326 |
Report data
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