GENERAL INFO
| Title: | PDA2-OH-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3887 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C10H7NO3 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -661.568569236 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -661.5685692 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | -1.2455 | 8.3753 | 8.4674 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.5991 | -75.0065 | -107.5695 | 0.0000 | -0.0000 | -7.7501 |
Report data
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