DFT approach for FT-IR spectra and HOMO–LUMO energy gap for N-(p-dimethylaminobenzylidene)-p-nitroaniline (DBN)

•B3LYP were utilized to analyze FT-IR for DBN compound.•Vibrational Assignments were aided at B3LYP/6-311G.•Calculated dipole moment is (12 Debye) at B3LYP/6-311G.•Calculated HOMO–LUMO energy gap is (2.94 eV) at B3LYP/6-311G.•Studied compound is a promising structure for solar cell applications.

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 2.94 eV which indicate high recommendations for photovoltaic devices fabrication.

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