GENERAL INFO
| Title: | /generics/BS2 F_9BBN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446529 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover |
| Formula: | C8H14BF |
| 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 | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -438.248340424 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -438.2483404 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1617 | 1.7593 | -0.0420 | 1.7672 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -60.9827 | -62.4551 | -61.7251 | -0.2401 | -0.6588 | 0.1621 |
Report data
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