GENERAL INFO
| Title: | /OATS/large_basis_sets mOH-mNMe2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42827 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C26H23CuIN3O |
| 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: | -1737.69016850 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1737.6901685 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1438 | -4.1673 | -4.1775 | 7.8280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.4722 | -217.9673 | -183.8442 | 6.7490 | 19.5252 | 23.5058 |
Report data
This HTML file
