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 information is deduced about the molecular geometry and partial charges. The unit of the dipole moment is Debye (D).




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