Molecular structure, vibrational spectra, first order hyper polarizability, NBO and HOMO-LUMO analysis of 4-amino-3(4-chlorophenyl) butanoic acid

► FT-IR and FT-Raman spectra of 4-amino-3(4-chlorophenyl) butanoic acid in the solid phase were recorded and analyzed. ► The optimized geometry and vibrational wavenumbers were computed using ab initio HF and DFT methods. ► The first order hyperpolarizability and HOMO, LUMO energy gap were theoretically predicted. ► The NBO analysis explained the intramolecular hydrogen bonding.