Dipole Moment Calculation Plugin

    This manual gives you a walk-through on how to use the Dipole Moment Calculation Plugin:

    Introduction

    Dipole moment ( μ ) is the measure of net molecular polarity, and describes the charge separation in a molecule, where electron density is shared unequally between atoms. Dipole Moment Calculation Plugin calculates the total dipole moment of a molecule as a vector expressed in the principal axis frame. The dipole moment is calculated from the molecular geometry and the atomic partial charges. Its unit is Debye (D).

    images/download/attachments/20420116/dipole1.png

    Fig. 1 Dipole Moment calculation results shown on a MarvinSpace panel

    References

    • Miller, K. J.; Savchik, J. A., J. Am. Chem. Soc. , 1979 , 101 , 7206-7213; doi

    • Jensen, L.; Åstrand, P.-O.; Osted, A.; Kongsted, J.; Mikkelsen, K.V. J. Chem. Phys. , 2002 , 116 , 4001-4010; doi