GENERAL INFO
| Title: | /model_system TS-IJoct |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/37149 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C38H48Cl2N2O3Ru |
| 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: | -2828.10356050 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2828.1035605 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8766 | 5.6740 | -1.3973 | 6.1374 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -254.9293 | -295.6904 | -311.9231 | -4.2723 | -0.5778 | -5.9781 |
Report data
This HTML file
