The M06-2x DFT method is used. 2x meas twice the HF exchange (54% vs 27% in M06).
Optimization+Frequency: the 6-31G(d,p) basis set on C,H,O,N and the LANL2DZ basis set on Br
LANL2 pseudo potential for Br
Single-point energy calculation: the 6-311++G(d,p) basis set on C.H,O,N and the SDD basis set on Br
SDD pseudo potential for Br
Note that pseudo potential is used typically only for heavy atoms.
The 0K internal energy, the room temperature (unless you specified a different temperature in the input file) internal energy, enthalpy, and Gibbs energy can be found in the following 4 lines of the output file of the frequency calcuations:
Sum of electronic and zero-point Energies=
Sum of electronic and thermal Energies=
Sum of electronic and thermal Enthalpies=
Sum of electronic and thermal Free Energies=
These numerical values are in atomic unit (1 au of energy = 2625.5 kJ/mol)
