Theoretical investigations on the molecular structure, vibrational spectroscopy, AIM, NBO, MEP, and HOMO-LUMO analysis of benzoic acid monomer and dimer based on density functional theory

In this study, the molecular structure, vibrational frequencies, Atom in Molecule (AIM) analysis of Benzoic acid monomer and dimer have been investigated. Geometry optimization and vibrational frequency calculations for monomer and dimer were carried out at the density functional theory (DFT) level with the 6-311++G(2d,2p) basis set.