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for frequency calculations to instruct the software on what tasks to perform. Select Basis Sets : Choose appropriate levels of theory, such as DFT (B3LYP) , paired with basis sets like Run the Job : Execute the calculation via the command line (e.g., g09 < input.com > output.out ) or through the Gaussian Windows interface. Using Batch Control Files in Gaussian 09w 5381 2019 L13 Gaussian 09 Crack