GENERAL INFO
| Title: | /side_reactions sp_water |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103271 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | H2O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C2V | NOp | 4 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiChloroEthane |
| Eps= 10.125000 | |
| Eps(inf)= 2.087447 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -76.4741293860 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -76.4741294 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | 0.0000 | -2.2301 | 2.2301 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.5962 | -4.3565 | -6.2356 | 0.0000 | 0.0000 | -0.0000 |
Report data
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