Transcription of Thermochemistry in Gaussian - Tunghai University
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Thermochemistry in Gaussian - Tunghai University
Thermochemistry in Gaussian Joseph W. Ochterski, 2000, c Gaussian , Inc. June 2, 2000. Abstract The purpose of this paper is to explain how various thermochemical values are computed in Gaussian . The paper documents what equations are used to calculate the quantities, but doesn't explain them in great detail, so a basic understanding of statistical mechanics concepts, such as partition functions, is assumed. Gaussian Thermochemistry output is explained, and a couple of examples, including calculating the enthalpy and Gibbs free energy for a reaction, the heat of formation of a molecule and absolute rates of reaction are worked out. Contents 1 Introduction 2. 2 Sources of components for thermodynamic quantities 2. Contributions from translation .. 3. Contributions from electronic motion .. 4. Contributions from rotational motion .. 4. Contributions from vibrational motion .. 6. 3 Thermochemistry output from Gaussian 8.
Thermochemistry in Gaussian Joseph W. Ochterski, Ph.D. help@gaussian.com c 2000, Gaussian, Inc. June 2, 2000 Abstract The purpose of this paper is to explain how various thermochemical values are
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