Computing Spectroscopic and Thermochemical Properties


This session considers the calculations involved in determination of infrared (IR) spectra, thermochemical parameters, ultraviolet-visible (UV-Vis) spectra, and nuclear magnetic resonance (NMR) chemical shifts. Comparisons between calculated and experimental results are made using several examples. The results obtained from different model chemistries are compared where appropriate. The laboratory involves determination of infrared frequencies for a simple molecule using various model chemistries, calculation of heat of reaction for an isodesmic reaction, changes in the electronic transitions of an acid-base indicator at various pH values, and determination of proton and carbon-13 chemical shifts for several small molecules.


To view the lecture, please download the Adobe PDF of Compution Spectroscopic and Thermochemical Properties - Lecture

Lab Exercises

To view the lab, please download the Adobe PDF of:
CAChe Version - Lab
Spartan Version - Lab
Chem 3D Version -Lab
HyperChem Version - Lab
PC Model Version - Lab
Gaussian Version - Lab
WebMO Version - Lab

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