GENERAL INFO
| Title: | /Cu/BS2/NHC_CF3 B0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68912 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C10H4BrCuF12N4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6016.22590694 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6016.2259069 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1392 | -6.4590 | 6.7492 | 9.3429 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.2132 | -196.9332 | -189.6964 | 7.9625 | -4.5252 | 19.5216 |
Report data
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