Molecular structure, vibrational spectra and theoretical NBO, HOMO-LUMO analysis of N-benzoyl glycine by DFT and ab-initio HF methods

The vibrational frequencies of N-benzoyl glycine in the ground state have been calculated using density functional method (B3LYP) by using 6-311++G(d,p) basis set. Theoretical vibrational spectra have been interpreted by means of potential energy distribution (PEDs) using MOLVIB program. The equilibrium geometry and the thermodynamic functions of the title compound have been performed at HF/6-31G(d,p)/6-311++G(d,p) and B3LYP/6-310(d,p)/ 6-311++G(d,p) levels of theory. A detailed interpretation of the infrared spectra is reported. The theoretical spectrograms for IR and Raman spectra have been constructed. The natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been predicted.