Organic synthesis is a time-consuming and formidable task including the characterization of synthesized molecules. Hence, several simulation methods are developed as the preliminary methods that are expected to lower the experimental cost to find the expected molecules before the organic synthesis. Quantum chemical computation (QC) is also one of them. In contrast to the expectation, QC has been mainly used as a tool to clarify chemical phenomena through QC software packages. Although QC is still based on an incomplete theory, tons of chemical phenomena are explained through theoretical chemistry, which can give some speculations to phenomena where the experimental information is not available. To make black-box optimization efficient by incorporating QC instead of chemical experiments, we should develop an automated QC system whose input is a molecule and output is its properties.