GENERAL INFO
| Title: | /models_type2/ligands_diss/H2O_w2 H2O_w2_sv-p |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/271 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Mariusz, Radon |
| Formula: | H6O3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -229.440482883 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -229.4404829 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0141 | -8.0326 | 0.0275 | 8.0327 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -15.2959 | -19.4813 | -16.0192 | 0.0605 | -1.1976 | 0.0227 |
Report data
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