GENERAL INFO
| Title: | /redox_potentials/Single_Points HEH_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/39468 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C13H19NO4 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -861.761796099 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -861.7617961 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8265 | -7.3501 | 5.2341 | 9.4556 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.6447 | -145.5603 | -100.3469 | -9.6127 | 7.1195 | 9.7080 |
Report data
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