GENERAL INFO
| Title: | /model_system TS-JKlact |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/37164 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C33H42Cl2N2ORu |
| 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: | -2483.37823396 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2483.378234 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3358 | 4.3781 | -0.8721 | 5.0383 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -220.0067 | -249.3081 | -274.7993 | 8.6033 | 0.6678 | -0.9024 |
Report data
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