GENERAL INFO
| Title: | /model_system TS-DE |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/37181 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C46H62Cl2N2O3Ru |
| 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: | -3141.53671195 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3141.5367119 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4310 | -4.6134 | -4.1271 | 6.6502 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -301.3301 | -323.0798 | -367.5437 | -7.6825 | 6.0338 | 0.4561 |
Report data
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