Abstract: In present, a large number of the compounds known structure lack basic physical property data. In order to further improve the repository data completeness and usability, about 200,000 compounds structure were calculated using Gaussian03 and Gaussian09 software program based on compounds structure of the chemical database. The geometric structure optimization, the thermal dynamic data analysis, and the spectrum analysis, were also calculated. According to the international standard compounds extracted species, the infrared absorption spectrum, the dipole moment, the absolute polarizability, the turning temperature and constant, zero-point vibrational energy, zero point correction, molecular internal energy, molecular kinetic energy, enthalpy, free energy, heat capacity at constant volume, thermal dynamic parameters such as entropy and its calculation spectrum data are all accepted from the results file of the quantum calculation. Through secondary processing including data analysis, mining and rechecking, 18000 compounds resulting were extracted with a total of 8.6 GB data (5321 compounds contained spectrum data in which). In order to improving the reusability of data, all the results data have been standardized and processed for the using facilitation in the database.
Keywords: Structure of the compounds; Quantum chemical calculation; Data analysis and processing; Thermodynamic data; Spectrum data