GENERAL INFO
| Title: | /Ni/BS2/NHC_CF3 OATS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68975 |
| Program: | Gaussian 16 ES64L-G16RevB.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 |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5214.99268749 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5214.9966875 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7560 | 1.5999 | -2.1375 | 3.8372 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -116.6193 | -137.5644 | -131.2693 | -1.9195 | -1.4728 | 2.5530 |
Report data
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