In the present work, a combined experimental and computational study for the optimized molecular structural parameters, FT-IR spectra, thermo-chemical parameters, total dipole moment and HOMO–LUMO energy gap for N-(p-diethylaminobenzylidene)p-nitroaniline (DBN) have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 12 Debye and HOMO–LUMO energy gap of 2.94eV which indicate high recommendations for photovoltaic devices fabrication.