GENERAL INFO
| Title: | CO2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68726 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Xie, Jiale |
| Formula: | CO2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | HFIP |
| Eps= 16.700000 | |
| Eps(inf)= 1.625625 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -188.586240512 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -188.5862405 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0005 | 0.0000 | -0.0002 | 0.0006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.5815 | -14.6519 | -19.1457 | 0.0430 | 0.3121 | -0.6401 |
Report data
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