GENERAL INFO
| Title: | PA12-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3897 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C12H14N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -721.073395514 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -721.0733955 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8967 | -0.6985 | -13.4014 | 13.4495 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.7030 | -87.0891 | -115.3507 | 0.1769 | -9.1417 | -12.7117 |
Report data
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