The challenges that currently mark the evolution of the educational system place in front of the teacher a series of objectives: multilateral development of the learner’s personality, training through research, interdisciplinary integration, implementation of information technologies etc. The use of computational calculations allows the determination of the spatial configuration of molecules, the energy stability of some systems, the direction of chemical reactions etc., which are necessary in the chemistry course to motivate students for chemistry training. The paper examines a process in organic chemistry, namely the condensation of an aldehyde with a ketone in a ratio of 2:1. The study of the energy profile of the whole mechanism confirmed that this is an exothermic reaction with an energy gain equal to 18.58 kcal/mol.