GENERAL INFO
| Title: | PA4-OH-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4218 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C5H6O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -342.557852922 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -342.5578529 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 2.9743 | 6.2366 | 6.9096 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.7497 | -36.4832 | -52.5697 | -0.0000 | -0.0000 | 4.6592 |
Report data
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