Energy units

Hi,

What are the units for the Molecular Mechanics energy that can be calculated? When I use the Calculate Energy command uner the Extensions-Molecular Mechanics menu the result is given in kcal/mol.

If I open the Molecule Properties under the View menu, I get the same number but the units are kJ/mol.

Also, is this a heat of formation, a strain energy or something else?

Thanks,

Steve


Dr. Steven P. Wathen
Associate Professor of Chemistry
Siena Heights University
1247 East Siena Heights Drive
Adrian, MI 49221

(517) 264-7657
swathen@sienaheights.edu

Hi,

On Tue, Aug 11, 2009 at 5:57 PM, Steven Wathen SWATHEN@sienaheights.eduwrote:

Hi,

What are the units for the Molecular Mechanics energy that can be
calculated? When I use the Calculate Energy command uner the
Extensions-Molecular Mechanics menu the result is given in kcal/mol.

If I open the Molecule Properties under the View menu, I get the same
number but the units are kJ/mol.

Also, is this a heat of formation, a strain energy or something else?

The total energy in a calculations that uses force fields is the sum of the
contributions of individual energy terms coming from bonds, angles etc. The
equation that is used for the calculation of the total energy is different,
depending on the force field used. In the case of UFF you should be able to
find that equation in this articles http://bit.ly/xXmXC

Thanks,

Steve


Dr. Steven P. Wathen
Associate Professor of Chemistry
Siena Heights University
1247 East Siena Heights Drive
Adrian, MI 49221

(517) 264-7657
swathen@sienaheights.edu


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