GENERAL INFO
| Title: | Br-radical-water |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65997 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | Br |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -2574.18882714 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2574.1888271 | Eh |
Spin
S^2
S**2 before annihilation = 0.7523Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.5168 | -18.8078 | -19.0282 | 0.7444 | 0.0204 | 0.0060 |
Report data
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