GENERAL INFO
| Title: | /pNMe2_Bpin/pCF3_PhI/large_basis_sets OATS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42971 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jover Modrego, Jesús |
| Formula: | C27H22CuF3IN3 |
| 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: | -1999.58970665 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1999.5897066 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.7940 | -4.8397 | -9.2352 | 13.6399 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -175.9362 | -225.2534 | -222.6773 | -6.5868 | 10.3864 | 4.2769 |
Report data
This HTML file
