Ensure dipole moments go from positive to negative (chemistry)

Thanks to Steven Petrovic for the bug report.
cryos · Jun 8, 2016 · aaa67d0 · aaa67d0
1 parent 386374d
commit aaa67d0
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/libavogadro/src/molecule.cpp b/libavogadro/src/molecule.cpp
@@ -785,7 +785,8 @@ namespace Avogadro{
 
       // convert from electrons * Angstrom to Debye
       // (1.602176487×10−19 C / electron) *  (1.0e-10 m/Ang / 3.33564e-30 C/m)
-      dipoleMoment *= 4.80321;
+      // use the negative to go from positive to negative charge (Chemistry)
+      dipoleMoment *= -4.80321;
 
       if (estimate)
         *estimate = true;