GENERAL INFO
| Title: | pa6 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3814 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C12H14 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -462.529886983 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -462.529887 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | -0.0000 | 0.0000 | 0.0000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.8278 | -65.5067 | -70.1481 | 0.0000 | -0.0000 | -0.5199 |
Report data
This HTML file
