GENERAL INFO
| Title: | TS2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67891 |
| 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: | -559.550267061 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -559.5502671 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1563 | 2.9827 | -4.0694 | 5.0479 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -67.6760 | -70.8110 | -76.7128 | -3.3607 | 6.1939 | 0.1618 |
Report data
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