GENERAL INFO
| Title: | PA12-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3782 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C13H15NO |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -630.313944776 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -630.3139448 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9045 | -1.4423 | 11.3669 | 11.4937 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.8803 | -78.2030 | -120.3667 | -0.0484 | 8.7839 | 4.1104 |
Report data
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