When using Gaussian 16 to model a chemical reaction that occurred at 100 degrees Celsius with two reactants, should I include the temp=373 keyword during the thermodynamic calculations of species or during the transition state calculation? Additionally, if studying the reaction in a solvent, which dielectric constant should be considered? Dielectric constants can change with temperature, so how do I determine the appropriate value for the temperature at which the reaction occurred
You include the temperature=373 in the frequency calculations. You might want run your opt and freq in the same command line, so you need to write the opt freq temperature=373 .
Including solvent in calculations can be performed either along with optimization or you run your optimization in gas phase followed by a single point energy in solvent. If your system is small, I would rather perform all calculations in solvent. Choosing the solvent depends on the reaction condition; thus in which solvent your reaction is done you will then select the solvent based on that. Also, the temperature is based on the condition.
For example: #p opt freq m062x/def2tzvp scrf=(smd,solvent=acetone) temperature=373 test
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