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).



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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