GENERAL INFO
| Title: | /side_reactions sp_I7 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/103304 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | H3O |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | CS | NOp | 2 |
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: | -76.8642704422 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -76.8642704 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0022 | -1.8930 | 0.0000 | 1.8930 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.5576 | -6.1000 | -2.5773 | -0.0145 | 0.0000 | -0.0000 |
Report data
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