GENERAL INFO
| Title: | PDA3-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3770 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C15H11NO |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -703.558768145 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -703.5587681 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8707 | 2.2854 | 9.8779 | 10.1762 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.9842 | -89.2103 | -93.0520 | 0.2950 | 9.8007 | -15.3676 |
Report data
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