Gaussian 94® provides a framework for the practical application of proven ab initio, density functional and semi-empirical electronic structure methods to chemical investigations. Detailed examination of a molecular potential energy surface yields accurate molecular structures, properties and reaction energetics. The properties that can be evaluated include vibrational frequencies, IR and Raman intensities, multipole moments, electrostatic potentials, polarizabilities, magnetic shielding tensors, magnetic susceptibilities, elctron affinities, ionization potentials, andelectrostatic potential derived charges. These results can then be used to predict thermodynamic properties, interpret molecular spectra, elucidate reaction mechanisms, and parameterize molecular mechanics calculations.
David Moses
Vice President
Gaussian, Inc.
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Pittsburgh, PA 15106
USA
412-279-6700
412-279-2118 (fax)
info@gaussian.com
For applications in related solution areas, see the following indices: Analytical Chemistry, Biology, Computational Chemistry, Molecular Biology, Molecular Modeling, NMR Analysis, Physics, Spectroscopy, the developer index for Gaussian, Inc. and the market segment index for Chemistry, Biochem, Biotech, Materials.
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