The conformational analysis of p – isobutylacetophenone (IBAP) is initiated by potential energy surface scan of p – isobutylacetophenone using DFT method. The theoretical IR frequencies and chemical shifts are compared with the experimental results. The IR frequencies of IBAP are analysed by Potential energy Distribution calculation using Vibrational Energy Distribution Analysis (VEDA) program. The electrochemistry of IBAP studied is analysed theoretically. The determination of various reactivity descriptors in the context of chemical reactivity employing various population analyses reveals the electrophilicity of carbonyl carbon in IBAP and antifungal activity of IBAP.