GENERAL INFO
| Title: | /Cu/BS2/NHC OATS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68915 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C17H18BrCuN2 |
| 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: | -4983.21925733 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4983.2192573 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.7608 | 5.7352 | -1.4317 | 7.5900 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.1280 | -95.6460 | -144.8894 | -25.1761 | -2.6854 | 13.3968 |
Report data
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