GENERAL INFO
| Title: | /redox_potentials/Single_Points HEdot_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/39466 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C13H18NO4 |
| Calculation type: | Single point Structure |
| Method(s): | UPBEPBE - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -861.136349565 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -861.1363496 | Eh |
Spin
S^2
S**2 before annihilation = 0.7574Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9252 | -7.7781 | 4.9103 | 9.3976 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.3592 | -149.4347 | -99.6259 | -5.8279 | 4.2240 | 5.8563 |
Report data
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