GENERAL INFO
| Title: | 3_CH3CN |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5123 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Borowski, Tomasz |
| Formula: | C27H21ClCuN3O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3457.59528560 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3457.5952856 | Eh |
Spin
S^2
S**2 before annihilation = 0.7526Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.2758 | 0.0987 | 4.6093 | 15.9564 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -124.4251 | -144.8695 | -169.0249 | -0.1228 | 9.8961 | 1.4437 |
Report data
This HTML file
