GENERAL INFO
| Title: | /hat_mechanism/trifluoromethylbenzonitrile B1-BH2_Benzonitrile-CF2_HAT_TS_nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327805 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Skjelstad, Bastian Bjerkem |
| Formula: | C13H15BF2N3 |
| 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: | -893.192006417 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -893.1920064 | Eh |
Spin
S^2
S**2 before annihilation = 0.7741Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3922 | -5.1901 | -1.8876 | 5.6955 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.6223 | -105.3110 | -102.7005 | 13.3890 | 18.9757 | 5.6475 |
Report data
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