GENERAL INFO
| Title: | /model_system TS-EFoct |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/37161 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C35H48Cl2N2O2Ru |
| 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: | -2638.50680611 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2638.5068061 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.5923 | -5.4903 | 0.3233 | 7.1650 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -260.9715 | -266.5887 | -291.0775 | 6.0959 | 11.1978 | -1.7177 |
Report data
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