GENERAL INFO
| Title: | /model_system TS-precatA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/37189 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C31H38Cl2N2ORu |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2404.73157174 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2404.7315717 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0477 | 4.9747 | -2.2869 | 5.4754 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -222.1785 | -225.0345 | -257.3037 | -8.6898 | 0.4265 | -0.3798 |
Report data
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