Basis set validation of sodium dodecyl benzene sulfonate based on infrared spectrum using Ab initio method

Sodium dodecyl benzene sulfonate (NaDBS) is an anionic surfactant used in industrial products, namely household needs. The household needs are detergents, soaps, shampoos and toothpaste. The development of NaDBS surfactant and its derivatives is still being carried out until molecular modeling. This study aims validated the Ab Initio method with experimental data of the infrared spectrum. NaDBS was modeled up to a three-dimensional model in the Hyperchem program. After that, the NaDBS vibrations were calculated with the base set STO-3G (minimum), 3-21G (small), 6-31G* (medium) and 6-31G** (large). Then the validation was calculated the Predicted Residual of Sum Squares (PRESS) value. The result of this research was the selected base set is 6-31G** (large) with a PRESS value of 1853610.717.