GENERAL INFO
| Title: | PA8-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3789 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C8H10N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -567.282510698 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -567.2825107 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8587 | -0.6909 | -11.6576 | 11.7096 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.0694 | -65.7252 | -77.2965 | 0.1277 | -6.5354 | -7.3639 |
Report data
This HTML file
