GENERAL INFO
| Title: | /model_system TS-AB |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/37187 |
| 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: | -3141.53666739 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3141.5366674 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.9778 | -3.1601 | 2.1521 | 5.5173 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -297.4346 | -317.1897 | -363.8630 | 16.4622 | 3.1570 | 3.8161 |
Report data
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