Enthalpy change for different synthesizing route of dihydroxyldiphenoxydimethyl silane was calculated with semi-empirical-AM1 and Molecular Dynamics by means of HyperChem7.0. The theoretical calculation gave optimized synthesizing route and IR spectra of the novel target compound. It showed that synthesis of dihydroxyldiphenoxydimethyl silane by dimethydiethoxyalkoxy silane was favorable according to thermodynamic calculation results. The target compound can be obtained in the synthesizing experiment. Hyperchenm7.0 was useful in synthesis and characterizing of novel organic compound.