GENERAL INFO
| Title: | cHT_anion_npa |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3589 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C15H20O4 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Generic |
| Eps= 7.790000 | |
| Eps(inf)= 1.408500 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -884.928902717 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -884.9289027 | Eh |
Spin
S^2
S**2 before annihilation = 0.7570Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.1288 | 1.9201 | 5.6016 | 15.3195 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -165.2869 | -117.1515 | -129.8455 | -3.1514 | 1.3229 | 1.0048 |
Report data
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