GENERAL INFO
| Title: | TS1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67863 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Garay Ruiz, Diego |
| Formula: | C11H17NO |
| 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 | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -559.571221617 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -559.5712216 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3561 | -0.6726 | -5.4266 | 5.9541 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.6310 | -72.1873 | -71.7127 | 3.2883 | -6.6346 | 11.5341 |
Report data
This HTML file
