GENERAL INFO
| Title: | PDA1-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3893 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C7H7NO |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -398.411170571 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -398.4111706 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8323 | 1.9171 | 8.1096 | 8.3746 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -58.1969 | -46.9036 | -55.3198 | 0.1563 | 5.0552 | -7.0721 |
Report data
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