Mr. Kandasamy,

It can be computed easy using Gaussian (www.gaussian.com). Can you specify the level of theory and other conditions, for instance, T, P, solvent type, etc.? In addition, can you specify any specific properties of the solvent?

Respected Mam, Bojidarka B. Ivanova

I am using polar and non-polar solvents, under the level of theories B3LYP and M062X, basis set is 6-311G(d,p)..

SOLVATION ENERGY ELECTRON: DH* = -0.144133 a.u. (H2O, B3LYP) DH* = - 0.073358 a.u. (C6H12, B3LYP) DH* = -0.143949 a.u. (H2O, M062X) DH* = - 0.073273 a.u. (C6H12, M062X) PROTON: DH* = -0.164563 a.u. (H2O, B3LYP) DH* = - 0.084027 a.u. (C6H12, B3LYP) DH* = -0.164563 a.u. (H2O, M062X) DH* = - 0.084027 a.u. (C6H12, M062X) IEF-PCM approach to all computations in solution T = 298.15 K

NB! The quantity containing k,T and expansion coefficient of the system at P = const is irrelevant to the solvation process and thus, it is neglected!

GAUSSIAN's outputs:

ELECTRON GP (B3LYP/6-311G) (d,p do ot affect on the energetics) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.509865 Sum of electronic and thermal Energies= -0.508449 Sum of electronic and thermal Enthalpies= -0.507504 Sum of electronic and thermal Free Energies= -0.519865 GP (M062X/6-311G) (d,p do ot affect on the energetics) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.497927 Sum of electronic and thermal Energies= -0.496511 Sum of electronic and thermal Enthalpies= -0.495567 Sum of electronic and thermal Free Energies= -0.507927 H2O (B3LYP/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.653998 Sum of electronic and thermal Energies= -0.652582 Sum of electronic and thermal Enthalpies= -0.651637 Sum of electronic and thermal Free Energies= -0.663998 H2O (M062X/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.641876 Sum of electronic and thermal Energies= -0.640460 Sum of electronic and thermal Enthalpies= -0.639516 Sum of electronic and thermal Free Energies= -0.651876 C6H12 (B3LYP/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.583223 Sum of electronic and thermal Energies= -0.581806 Sum of electronic and thermal Enthalpies= -0.580862 Sum of electronic and thermal Free Energies= -0.593222 C6H12 (M062x/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.571201 Sum of electronic and thermal Energies= -0.569784 Sum of electronic and thermal Enthalpies= -0.568840 Sum of electronic and thermal Free Energies= -0.581200 PROTON GP (B3LYP/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= 0.000000 Sum of electronic and thermal Energies= 0.001416 Sum of electronic and thermal Enthalpies= 0.002360 Sum of electronic and thermal Free Energies= -0.010000 GP (M062X/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= 0.000000 Sum of electronic and thermal Energies= 0.001416 Sum of electronic and thermal Enthalpies= 0.002360 Sum of electronic and thermal Free Energies= -0.010000 H2O (B3LYP/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.164564 Sum of electronic and thermal Energies= -0.163147 Sum of electronic and thermal Enthalpies= -0.162203 Sum of electronic and thermal Free Energies= -0.174563 H2O (M062X/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.164564 Sum of electronic and thermal Energies= -0.163147 Sum of electronic and thermal Enthalpies= -0.162203 Sum of electronic and thermal Free Energies= -0.174563 C6H12 (B3LYP/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.084027 Sum of electronic and thermal Energies= -0.082611 Sum of electronic and thermal Enthalpies= -0.081667 Sum of electronic and thermal Free Energies= -0.094027 C6H12 (M062X/6-311G) ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010000 Sum of electronic and zero-point Energies= -0.084027 Sum of electronic and thermal Energies= -0.082611 Sum of electronic and thermal Enthalpies= -0.081667 Sum of electronic and thermal Free Energies= -0.094027 ELECTRON GP (B3LYP/6-311G) T = 273.15 K ------------------- - Thermochemistry - ------------------- Temperature 273.149 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001298 Thermal correction to Enthalpy= 0.002163 Thermal correction to Gibbs Free Energy= -0.008972 Sum of electronic and zero-point Energies= -0.509865 Sum of electronic and thermal Energies= -0.508567 Sum of electronic and thermal Enthalpies= -0.507702 Sum of electronic and thermal Free Energies= -0.518837