GENERAL INFO
| Title: | /reactants/large_basis CsHCO3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/493182 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover: Heras Domingo, Javier |
| Formula: | CHCsO3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -284.786147911 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -284.7861479 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1091 | 11.1965 | 1.1162 | 11.3065 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.7227 | 25.2336 | -47.9690 | -54.4801 | -4.8156 | -2.5120 |
Report data
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