Dipole Moment Analysis (DIPOLE)
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Reference
F. Weinhold and C. R. Landis, Discovering Chemistry with Natural Bond Orbitals (Wiley, 2012), Sec. 6.2.
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Notes
The molecular dipole moment is analyzed in terms of local NBO dipoles of the idealized natural Lewis structure, with corrections due to conjugative or hyperconjugative delocalization into non-Lewis NBOs (as incorporated in NLMO delocalization tails). The DIPOLE keyword requires that the host program provide dipole integrals, and is hence unavailable for some packages. Results are illustrated for the formamide molecule, RHF/3-21G level at B3LYP/6-311++G** geometry (see NBO 6.0 Manual, p. B24 for additional discussion).
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Sample Input (G9X)
#rhf/3-21g pop=nboread
RHF/3-21G for formamide (H2NCHO)
0 1
H -1.908544 0.420906 0.000111
H -1.188060 -1.161135 0.000063
N -1.084526 -0.157315 0.000032
C 0.163001 0.386691 -0.000154
O 1.196265 -0.246372 0.000051
H 0.140159 1.492269 0.000126
$nbo dipole $end