Chemical shifts and spin-spin coupling constants.
Finding the lowest energy conformation of a molecule is the starting point of most computational studies. The book teaches users how to locate local minima, interpret potential energy surfaces, and troubleshoot optimization failures. 2. Predicting Spectroscopic Properties Chemical shifts and spin-spin coupling constants
: Covers standard procedures like geometry optimizations, frequency calculations (IR/Raman/NMR), and transition state searches. interpret potential energy surfaces
: Predicting NMR, IR, and Raman spectra, as well as thermochemistry and multipole moments. Advanced Modeling : frequency calculations (IR/Raman/NMR)