Molecular structure, vibrational spectral assignments, UV-Vis and thermodynamic properties of C₆₂O₂H₁₄ based on DFT calculations

Theoretical investigations on the C₆₂O₂H₁₄ including fulleron were done to study the structural, spectroscopic (IR, UV) and thermodynamic properties. The geometry optimization was performed at the B3LYP level using the 6-31G (d) basis set. The vibrational and UV-Vis spectral values were obtained and the data were compared with similiar theoretical values. Molecular electrostatic potential (MEP) analyses were performed to predict the reactive sites of the molecule. The thermodynamic properties of the compound at different temperatures have been determined and correlations between heat capacity, entropy, enthalpy and temperature have been done.