Vibrational Frequencies and Related Properties from Jaguar Calculations

Selecting Vibrational frequencies1 Keyword ifreq = 1 in the gen section. in the Properties table of the Properties Tab requests calculations of frequencies, infrared (ir) intensities, and thermochemical properties: heat capacity, entropy, enthalpy, and Gibbs free energy. The results of frequency calculations can be animated in Maestro. You can also select other related properties in this table, such as Raman Spectroscopy, Vibrational Circular Dichroism, and Electronic Circular Dichroism.

The properties and some of the approaches used to calculate them are described in the topics listed below.