GENERAL INFO
| Title: | Water |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67895 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Garay Ruiz, Diego |
| Formula: | H2O |
| 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: | -76.4624498102 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -76.4624498 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1675 | 1.6523 | -0.0000 | 2.0232 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.8751 | -4.7831 | -7.3725 | 0.8541 | -0.0000 | 0.0000 |
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