Before starting any Gaussian calculations, create a new folder labeled with your name, or some other distinguishing name, to organize all your files. The Gaussian 98 window should come up. From the File menu, select New . The Job Entry window should come up. Route Section consists of one line that defines what type of calculation is to be done.
Many basis sets are possible, and are discussed in the program help.
Many keywords are also possible, as discussed in the program help. The geometry of this state is optimized and the vibrational frequencies calculated. Title Section contains a one-line title for your own benefit to describe the calculation you re doing. The first is the total charge on the molecule, usually 0. Molecule Specification consists of a number of lines that describe what atoms the molecule contains and where they are located in space.