Dear community,
I want to calculate the enthalpy and the Gibbs free energy for a N- molecule. Is that possible? It is impossible to do it by performing the frequencies calculations. How shoud I do it then?
Regards,
Piotr Szkudlarek
Piotr Szkudlarek
Enthalpy and Gibbs energy are thermodynamic functions characterizing the thermodynamic state of a system. A system is a large number of molecules of the order of 1 mole enclosed in a certain volume, at a given temperature, pressure, and the amount of substances. The enthalpy of one molecule cannot be calculated within the framework of classical thermodynamics.
It is possible to calculate the enthalpy of a polymer molecule within the framework of the thermodynamics of small systems, if we assume that a monomer unit is a "molecule" of a small system. The thermodynamics of small systems has its own theory. In ADF see
Article Analytical second derivatives in the Amsterdam Density Funct...
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