GENERAL INFO
| Title: | I_W_W |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67876 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Garay Ruiz, Diego |
| Formula: | C11H19NO2 |
| 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: | -636.108256569 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -636.1082566 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5383 | -3.6898 | 4.4598 | 5.8133 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -67.0382 | -85.4050 | -104.5747 | 4.9731 | -2.7034 | 1.6406 |
Report data
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