GENERAL INFO
| Title: | /cm5 mCF3_Bpin |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43304 |
| Program: | Gaussian 09 AS64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C9H8BF3O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -822.983587374 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -822.9835874 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6992 | 2.6867 | -4.8120 | 5.5554 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.5331 | -68.6578 | -103.8137 | 0.5456 | 2.7482 | 3.1871 |
Report data
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