In our study, we aimed to efficiently perform the initial optimization of the selected structures of conformations using extended tight-bonding semi-empirical method: GFN2-xTB . While not as accurate as high-level quantum chemical methods, extended Tight Bonding (xTB) method offers a good balance between computational efficiency and accuracy, making it suitable for largescale studies. The xTB method is generally reliable for geometry optimization and frequency calculations but may not provide accurate energies compared to higher-level quantum chemistry methods. Frequency calculations were performed using the two-sided numerical differentiation of analytical gradient.