GENERAL INFO
| Title: | TS2W |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67883 |
| 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: | -636.049475329 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -636.0494753 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5095 | 5.0154 | 6.3320 | 8.8071 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.3844 | -77.8929 | -105.1622 | -28.7024 | -42.5568 | 2.7947 |
Report data
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