From aaa67d012828b35314049a9463b77f70415c29c3 Mon Sep 17 00:00:00 2001
From: Geoff Hutchison <geoff.hutchison@gmail.com>
Date: Wed, 8 Jun 2016 10:19:45 -0400
Subject: [PATCH] Ensure dipole moments go from positive to negative
 (chemistry)

Thanks to Steven Petrovic for the bug report.
---
 libavogadro/src/molecule.cpp | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/libavogadro/src/molecule.cpp b/libavogadro/src/molecule.cpp
index 90242cb12..5dea72345 100644
--- 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;