I would like to use Gaussian to calculate heats and free energies of solutions for organic compounds dissolved in phenyloctane using the SCRF(SMD) method. What properties do I need to have and how do I input them into Gaussian?
Based on the the Gaussian Tip: Defining solvents for SMD calculations
I think these are correct. The only wobbly one is the Basicity.
Eps=2.24
EpsInf=2.470
HbondAcidity=0.00
HbondBasicity=0.04
SurfaceTensionAtInterface=56.3
CarbonAromaticity=0.667
ElectronegativeHalogenicity=.3333
Woops! I gave the parameters for 1,2,4, trichlorobenzene. The n-octypbenzene parameters are:
Eps=2.205
EpsInf=2.26
HbondAcidity=0.00
HbondBasicity=0.15
SurfaceTensionAtInterface=43.47
CarbonAromaticity=0.429
ElectronegativeHalogenicity=0
Here are the values I am currently using:
Eps=2.205
EpsInf=2.26
HbondAcidity=0.00
HbondBasicity=0.15
SurfaceTensionAtInterface=43.47
CarbonAromaticity=0.429
ElectronegativeHalogenicity=0
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