The Thermodynamic Analysis tool is accessed using the Thermodynamics button on the IR analysis dialog. This brings up an additional dialog, Figure 96, that may be used to compute temperature-dependent contributions to the entropy and enthalpy. In this box, specify the lowest temperature in Kelvins.
Highest temperature Specify the upper temperature of the range in Kelvins.
Increment Specify the spacing in Kelvin between the highest and lowest temperatures. Once the temperature values have been entered, use this button to start the computation of the properties. Once completed, the results will automatically appear in the dialog. Calculations are based on the rigid- rotor for rotational contributions and on the harmonic oscillator for vibrational contributions. This closes the dialog.