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In this paper, a complete quantum chemical study of propofol molecule has been done by using DFT‐B3LYP/6‐311G (d, p) method. The equilibrium geometry, HOMO–LUMO gap, NBO calculation, and DOS have been studied with the help of density functional theory (DFT) employing 6–311G (d, p) as the basis set. A good correlation is observed between experimental and calculated vibrational frequencies. Its molecular...