GENERAL INFO
| Title: | PA4-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3798 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C5H7NO |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -322.732440878 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -322.7324409 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8069 | 1.2809 | -7.8460 | 7.9907 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.6243 | -36.0847 | -49.9043 | -0.0918 | -3.7654 | 2.5392 |
Report data
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