GENERAL INFO
| Title: | PDA3-OH-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3767 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C14H9NO3 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -814.142480659 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -814.1424807 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -1.1760 | 9.1495 | 9.2247 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.0013 | -96.0209 | -145.9676 | 0.0000 | -0.0000 | -9.5362 |
Report data
This HTML file
