GENERAL INFO
| Title: | 2k |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19836 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C17H19NO2S |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1262.90330679 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1262.9033068 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.5271 | -0.9154 | 1.7508 | 5.8696 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -160.5097 | -130.8091 | -136.7699 | -22.8391 | 42.1801 | 18.6171 |
Report data
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