LAUSR

Abstract The current work is to highlight the fundamental acumen about the molecular structure, photophysical and static first hyperpolarizability (β) of L-Histidinium 2-nitrobenzoate (LH2NB) organic molecule for the first time. Hartree–Fock (HF) and density functional theory (DFT) has been applied using different functional at 6-31G ∗∗ basis set for the first time. The strong correlation has been observed between experimental and theoretical vibrational spectra. TD-DFT method has been used at different levels of theory to study the UV–Visible spectra. The analysis of HOMO and LUMO was done to explain the charge interaction taking place within the molecule and the energy gap was evaluated. The value of dipole moment is found to be lower in excited state than ground state as calculated from all applied methods. The value of total static first hyperpolarizability was found to be 7.447 × 10 −30  esu at B3LYP/6-31G∗∗ level of theory, which is about 20 times higher than urea molecule. The current results indicate that the studied molecule may be a decent applicant for opto-electronic applications.