Indonesia Conference Directory

The optimization of molecular geometry, UV-Vis spectra modelling and IR spectra modelling on cannabis (C1-C8) derivatives had been done computationally by using Gaussian applications. The geometry optimization of cannabis compound derivative molecules was carried out by using the semi-empirical PM3 method and the data parameters were measured in the form of total energy, molecular length, charge distribution and dipole moments. Each derivative of cannabis compounds showed results of optimal geometry with stable energy. Modeling of UV-Vis spectra of cannabis derivative compounds was carried out using the semi-empirical PM3 method with the TD-SCF approach. The adsorption in the ultraviolet region with wavelengths 249.30 nm-277.34 nm and oscillator strengths > 0.1 had shown in the result. The largest gap energy price, C2 compound of 0.33870 eV with electron excitation at MO 63→64 was showed in computational simulation. The determination of thermal energy is simulated on the ideal gas state with the highest thermal energy prices found in C1 compounds of 320.664 kcal/mol. IR spectra modeling simulation had shown a good enough suitability between simulated frequency calculated (cm-1) and the literature frequency (cm-1).