Recently, several studies have been performed which uses UV-Visible (UV-Vis) spectroscopy to characterize molecules in organic compounds. The Vitex Gardneriana Schaeur, popularly known in Brazil as Jaramataia, is a tree that could be found in Brazil’s northeast and is considered a medicinal plant. In this work, we tried to characterize the Vitex Gardneriana Schauer leaf utilizing UV-Vis Spectroscopy and computational simulations with the Time Dependent Density Functional Theory (TDDFT) to identify some molecules in this sample. For this purpose, were utilized simple extraction methods with distinct solvents, producing solutions that were used to perform the experimental measures of UV-Vis Spectroscopy. The UV-Vis spectrum results in absorption bands which indicate what molecules are presents in the sample. The TDDFT is able to simulate these bands for different molecules by calculate the energies and the electronic transitions. Comparing these simulations with the experimental data, it was possible to identify which molecules are contributing to form the experimental spectrum obtained. The preliminary results showed that is possible to extract biofunctional molecules with simple extraction methods and characterize them by UV-Vis Spectroscopy and TDDFT. In comparison to others methods more expensive founded in literacture that were used to this sample, like High Performance Liquid Chromatography (HPLC) and Nuclear Magnetic Resonance (NMR), the methods utilized in this work presented good performance and results.