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Abstract

Current study was designed to evaluate Coumalic Acid theoretically, which is a Bio-organic molecule. The structural, spectroscopic like the Infrared and UV-Visible properties were investigated using a quantum calculation approach under the density functional theory at B3LYP/6–31G(d) data set. The Infrared spectrogram lies between 400-3800 cm-1 with a few coercion and minute peaks. Thermochemistry calculations show that molecule is exothermic in nature, NMR H1 and C13 prediction results are tabulated. Today’s Challenges in Computational Chemistry is use of the appropriate tool and method to highlight the chemical property of mention molecule which is also highlight in the current research. The main advantage of virtual analysis provides an edge to easily view the electron shift, donation and withdrawing effect easily. The computational evaluation approach used here could also be useful for investigation of other bio-organic compounds.