Full structural analysis of steviol: A DFT study

Steviol is a main core-structure of the glycosides in Stevia Rebaudiana. The geometry optimization is carried out for steviol using the B3LYP with 6-311++G (d,p) basis set. The complete structural analysis such as electronic characterization, HOMO and LUMO, DOSs, Molecular Electronic Potential (MEP), contour map, Natural Bond Orbital (NBO) as well as NMR, UV-Vis and IR assignments are performed and discussed with details for mentioned molecule.