GENERAL INFO
| Title: | PA2-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3802 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C3H5NO |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -245.839252690 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -245.8392527 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6458 | 1.2079 | 6.4268 | 6.5711 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -32.8923 | -25.5387 | -33.4700 | -0.1252 | 2.1870 | -1.9661 |
Report data
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