Heat of Formation

Jaguar calculates enthalpies and free energies as a standard part of a vibrational frequency calculation. Calculating the heats (enthalpies) of formation of molecules requires calculations on the standard states of the elements, which is challenging for elements whose standard state is solid or liquid.

The Heat of Formation workflow avoids this problem by calculating the atomization energies directly, then using experimental heats of formation of the gaseous atoms from the elements to arrive at the heat of formation of the gaseous molecule. The workflow is restricted to calculation of heats of formation of closed-shell organic molecules. You can run calculations on multiple molecules in the same job.

To open the Heat of Formation panel, choose click the Tasks button and browse to Quantum Mechanics → Heat of Formation. For more information on this panel, see the Heat of Formation Panel topic.