GENERAL INFO
| Title: | /redox_potentials/Single_Points HEPyH_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/39465 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C13H18NO4 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -861.016386022 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -861.016386 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5507 | 2.4011 | 7.4353 | 8.5824 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -47.7500 | -114.8785 | -82.6439 | -11.4000 | 14.5452 | 6.0773 |
Report data
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