Hello everyone..
I'm using Materials Studio- DMol3 package for geometry optimization and vibrational analysis of metal oxides. I have two questions about the content of the outmol file generating from these calculations.
1) Does the 'Total Energy' that comes in the output file of geometry optimization, give the total electronic energy at 0 K only? Or does it include the zero point vibrational energy (ZPVE) as well?
2) If we are to determine the enthalpy of one reactant participating in a reaction at a certain finite temperature, can we simply take the enthalpy value given in the output file for that particular temperature? Or else do we have to add up the total electronic energy at 0 K to the enthalpy at the particular temperature to obtain the actual enthalpy at that finite temperature?
Thanx a lot for the help.
I'm using Materials Studio- DMol3 package for geometry optimization and vibrational analysis of metal oxides. I have two questions about the content of the outmol file generating from these calculations.
1) Does the 'Total Energy' that comes in the output file of geometry optimization, give the total electronic energy at 0 K only? Or does it include the zero point vibrational energy (ZPVE) as well?
2) If we are to determine the enthalpy of one reactant participating in a reaction at a certain finite temperature, can we simply take the enthalpy value given in the output file for that particular temperature? Or else do we have to add up the total electronic energy at 0 K to the enthalpy at the particular temperature to obtain the actual enthalpy at that finite temperature?
Thanx a lot for the help.
