GENERAL INFO
| Title: | TS-CD-rot |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/41091 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| 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 (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3141.53793378 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3141.5379338 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9584 | 3.0488 | 1.6497 | 3.5966 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -302.8205 | -324.5670 | -368.5637 | -8.6833 | -4.6861 | -2.3674 |
Report data
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