Abstract:

Density functional theory(DFT) and ab initio molecular orbital method have been employed to optimize the molecular geometry of succinimide at the B3LYP/6-31G*, B3LYP/ 6-311G** and MP2/6-311G** levels, respectively. Harmonic vibrational analyses have been performed at the B3LYP/6-31G* and B3LYP/6-311G** levels. The standard thermodynamic properties at various temperatures have been evaluated using the scaled B3LYP/6-31G* and B3LYP/6-311G** frequencies. The calculated results are compared with each others and with available experimental data, and are discussed in detail.

Key words: Succinimide, Density functionl theory, Ab initio method, Moleculr geometh, Infrared spectrum, Thermodynmic property