GENERAL INFO
| Title: | /pKa/Single_Points HEH+dot_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/39486 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C13H19NO4 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | DiMethylSulfoxide |
| Eps= 46.826000 | |
| Eps(inf)= 2.007889 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -862.295229619 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -862.2952296 | Eh |
Spin
S^2
S**2 before annihilation = 0.7880Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4082 | 2.6235 | 7.1856 | 8.3744 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.8071 | -114.0316 | -85.1432 | -11.3215 | 13.1901 | 8.0372 |
Report data
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