Abstract

Abstract- In the present work, the optimized molecular geometry and harmonic vibrational frequencies of a derivative of hippuric acid were calculated by DFT/B3LYP method with 6-31+ G (d,p) basis set. Natural bond orbital analysis (NBO) has been performed on title compound using B3LYP/6-31 +G(d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. The Hirshfeld surface analysis and 2D fingerprint plots were computed for the tile compound and reveal that the molecule have stabilized intermolecular interactions. Molecular Electrostatic Potential analysis (MESP) have been studied to predict compound reactivity. Keywords: N-(4-Aminobenzoyl) glycine; DFT; NBO; Hirshfeld surface; MESP