GENERAL INFO
| Title: | W_W_W |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67864 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Garay Ruiz, Diego |
| Formula: | H6O3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -229.417977195 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -229.4179772 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5636 | 1.3461 | -0.2508 | 1.4807 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -22.9290 | -12.3590 | -16.8153 | -1.5668 | -2.2315 | -8.6303 |
Report data
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