GENERAL INFO
| Title: | H2O_3_ccpVTZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/61774 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Morán, Lucía |
| Formula: | H6O3 |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -229.344120852 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -229.3441209 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1542 | 1.1309 | -1.1145 | 1.5953 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.9624 | -19.2705 | -27.1599 | 5.7968 | -5.1827 | 2.7443 |
Report data
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