GENERAL INFO
| Title: | /redox_potentials/Single_Points HEH+dot_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/39467 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C13H19NO4 |
| Calculation type: | Single point Structure |
| Method(s): | UPBEPBE - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -861.569073500 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -861.5690735 | Eh |
Spin
S^2
S**2 before annihilation = 0.7581Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2811 | 3.3218 | 7.0101 | 8.4227 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -51.2014 | -107.6794 | -88.1848 | -10.9602 | 15.8588 | 7.7675 |
Report data
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