GENERAL INFO
| Title: | PA6-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3794 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C7H9NO |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -399.627380375 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -399.6273804 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8552 | 1.3350 | -8.9981 | 9.1367 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -60.4207 | -46.6088 | -66.8149 | -0.0520 | -5.0782 | 3.0059 |
Report data
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