Ferroelectric properties of the [N(CH3)4]2CoCl2Br2 compound

► Spectroscopic properties of DMBA and MMBA were examined by FT-IR, FT-Raman and NMR techniques by DFT method. ► Simulated and observed vibrational spectra are agreed well. ► 1H and 13C NMR chemical shifts have been compared with experimental values. ► HOMO and LUMO energies showed the charge transfer. ► The first static hyperpolarizability have been calculated and compared.