GENERAL INFO
| Title: | tea_alkene_TZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97348 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C6H13N |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -291.305714788 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -291.3057148 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9229 | 1.6738 | -1.7818 | 2.6131 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.5148 | -50.8882 | -46.1993 | -0.9021 | -1.1052 | 6.0523 |
Report data
This HTML file
