GENERAL INFO
| Title: | /C6F5_Bpin/PhI/large_basis_sets Cu_Phen_PhC6F5_I |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/43150 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C24H13CuF5IN2 |
| 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 | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2024.86399220 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2024.8639922 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.2012 | -8.0016 | 1.4333 | 14.6611 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.0936 | -207.5020 | -215.0563 | -9.5372 | 14.6023 | 28.9603 |
Report data
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