GENERAL INFO
| Title: | /pMe_Bpin/pNO2_PhI/large_basis_sets OATS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42979 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C25H19CuIN3O2 |
| 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: | -1772.33040790 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1772.3304079 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.8970 | -5.6877 | -16.7480 | 20.7748 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -157.8685 | -221.3585 | -243.2366 | -11.6643 | 1.8627 | -7.4954 |
Report data
This HTML file
