GENERAL INFO
| Title: | PDA3-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3769 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C14H10N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -794.315615048 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -794.315615 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8899 | 0.2013 | 12.2541 | 12.2880 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.8419 | -96.9086 | -101.5899 | 0.5209 | 10.1041 | 5.7254 |
Report data
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