Vibrational spectra and theoretical calculations (dimerization, UV-Vis, multinuclear NMR and pes analyses) of 3,4-dimethylbenzamide and 3,4,5-trihydroxybenzamide

- The assignments made with only reasonable deviations from the experimental values.
- The NBO result reflects the charge transfer due to bonding to anti-bonding orbitals.
- Theoretical UV-Vis spectral analysis was predicted mainly due to π → π∗ type.
- The MEP map was also analysed.