GENERAL INFO
| Title: | cHT_cation_npa |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3590 |
| 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: | -884.652100405 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -884.6521004 | Eh |
Spin
S^2
S**2 before annihilation = 0.7661Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -11.0445 | -2.5354 | 2.5143 | 11.6074 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.0412 | -96.7132 | -99.5754 | 10.9898 | 7.7017 | 3.1157 |
Report data
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