GENERAL INFO
| Title: | CO2-TZ-2-butanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327939 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Fjermestad, Torstein |
| Formula: | CO2 |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 2-Butanol |
| Eps= 15.944000 | |
| Eps(inf)= 1.953845 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -188.439761478 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -188.4397615 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0033 | -0.0033 | -0.0035 | 0.0058 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.5703 | -14.8293 | -17.2899 | -0.0574 | -2.6107 | -0.1004 |
Report data
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