GENERAL INFO
| Title: | cHT_npa |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3591 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | vila, jordi |
| Formula: | C15H20O4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
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: | -884.879680612 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -884.8796806 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7278 | -0.3316 | 3.6252 | 4.0296 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.3506 | -106.3921 | -114.9127 | 3.9723 | 6.0879 | 2.2287 |
Report data
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