Spectroscopic Characterization and DFT Calculations on 1H-benzimidazole-2-carboxylic acid monohydrate Molecule

Abstract

After first determining the optimized geometry of the 1H-benzimidazole-2-carboxylic acid monohydrate (1HBCM) molecule using the B3LYP/6-311+ + G (d, p) basis set, we investigated the spectroscopic properties, electronic properties and optical band gap of the molecule. We presented the fitted values of the vibrational frequencies of the molecule both as a table and as a spectrum and compared them with the experimental data. The band gap and optical band gap (Eg) values of the molecule were calculated using the Tauc equation. We have given the Eg values for the molecule that we assume to be a direct transition by comparing it with the experimental data. In the article, we have also calculated and presented the data of the 1HBCM molecule such as MEP, Mulliken, and DOS.