GENERAL INFO
| Title: | /Ni/BS2/NHC_CF3 A2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68981 |
| Program: | Gaussian 09 AS64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C11H7BrF6N2Ni |
| 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: | -5215.05845287 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5215.0584529 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.5815 | 2.0708 | 0.3106 | 9.8077 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.3176 | -138.8163 | -134.3476 | 4.3216 | 13.3228 | -4.3442 |
Report data
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