The FTIR and Raman spectra of dopamine were also recorded in the spectral region 20 - 4000 cm^-1 and 400 - 4000 cm^-1 respectively. The optimized molecular geometry and fundamental vibration frequencies are interpreted using structural optimizations based on the DFT method. The B3LYP / 6-311G (d, p) was used to determine the calculations of the chemical descriptor. The dopamine (DA) molecule can acquire a maximum charge of 0.513 eV from its environment. To understand the molecular interactions of Dopamine, the MEP is a crucial tool. Nonlinear optical descriptors (NLO) and the lengths, bond angles are also determined by DFT and MP2 methods. The DFT method was used to determine the chemical shifts of ¹H and ¹³C of the product. These constants have been calculated by employing the GIAO (Gauge-Including-Atomic-Orbit), CSGT (Continuous Set of Gauge Transformations) and IGAIM (Individual Gauges for Atoms In Molecules) methods at the B3LYP/6-311G (d, p). The comparison of the theoretical chemical shifts with the experimental ones shows that the CSGT method is the best.