Subject: electric field gradients

From: Glenn Penner <[email-masked]>
Date: Mon, 06 Dec 93 14:10:18 EST

I have the same question as Jean-Yves Kempf. It seems to me that Gaussian
 90 gave efg's that were in the principal axis system and could be used to
 obtain nuclear quadrupolar coupling constants by using the equation

                    X(MHz)= -237Q(b)qzz(au)

     where Q is the nuclear quadrupole moment in barns and qzz is the largest
  efg,which was given directly by Guassian in au.
  With Gaussian 92 we get the same results as Kempf.
                                                    Glenn Penner

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From: [email-masked] (Michael Frisch)
Date: Mon, 6 Dec 93 15:20:50 EST

X(MHz)= -237Q(b)qzz(au)

Depending on what one wants to do with the electric field gradient, one may
or may not want the traceless version of the matrix.  After complaints about
the G90 output, we switched in G92 and got complaints the other way.  The
latest revisions of Gaussian 92 print the damn thing out both ways, so
everybody should be happy.

Mike Frisch
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