GENERAL INFO
| Title: | /Cu/BS2/NHC B5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68922 |
| Program: | Gaussian 09 ES64L-G09RevD.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 (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: | -4983.36717793 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4983.3671779 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8736 | -7.6579 | -7.6184 | 10.9633 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.0909 | -210.2667 | -173.8689 | -15.2214 | 4.0776 | -63.7444 |
Report data
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