Exploring molecular structure, electronic structure, vibrational analysis and thermal properties of Cucurbitine molecule using Density Functional Theory
Density functional theory (DFT) calculations were performed to investigate the structural, electronic, spectroscopic, and thermodynamic properties of the Cucurbitine molecule. All computations were carried out using the B3LYP functional with the 6-311++G(d,p) basis set implemented in the Gaussian~09 package. Geometry o...