From owner-chemistry@ccl.net Mon Mar 22 13:34:00 2010
From: <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: G03:Dipole Moment Calculation
Message-Id: <-41504-100322114042-2056-kgtxxxX9myGRbXrKFj90MA^server.ccl.net>
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Date: Mon, 22 Mar 2010 07:45:12 -0700 (PDT)
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Hello:

Regarding this=0A example from Gaussian03 manual I have a=0A question.
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D
# RHF/STO-3G Opt=3DZ-Matrix Charge NoSymm
=20

Water, STO-3G, point charges=20

0,1=20
O=20
H 1 R1=20
H 1 R2 2
 A1=20
Variables:=20
R1=3D1.0=20
R2=3D1.0=20
A1=3D105.=20

2.0  2.0 2.0 1.2
=20
2.0 -2.0 2.0 1.1
=20
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D
In the output file I have:
Point Charges:
 XYZ=3D    2.0000    2.0000    2.0000 Q=3D    1.2000 A=3D    0.0000 R=3D 0.=
0000 C=3D    0.0000
 XYZ=3D    2.0000   -2.0000    2.0000 Q=3D    1.1000 A=3D 0.0000 R=3D    0.=
0000 C=3D    0.0000
 Sum of input charges=3D 2.300000
 Moments=3D            8.692740            0.377945       8.692740
 Self energy of the charges =3D         0.1746284787
 MM   energy  of the charges =3D         0.0000000000
 Nuclear-Charge attraction  =3D  3.5981154035

How the moments, self energy and
 Nuclear-Charge attraction
have been computed and what are the units?
I used simple electrostatic formulas but my results are different than that=
 of Gaussian output.
(i.e using p(r) =3D =E2=88=91 qi di results in px=3D4.6 eA  py=3D0.2 pz=3D4=
.6 eA converting to Debye gives px=3D23 py=3D1 pz=3D23)

Thanks for your help in advance.
A.F.
=0A=0A=0A      
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Hello:<br><br>Regarding this=0A example from =
Gaussian03 manual I have a=0A question.<br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br><pre><font><fo=
nt face=3D"Courier New, Courier, mono"># RHF/STO-3G Opt=3DZ-Matrix Charge N=
oSymm<br> <br><br>Water, STO-3G, <span style=3D"border-bottom: 1px dashed r=
gb(0, 102, 204); cursor: pointer;" class=3D"yshortcuts" id=3D"lw_1269268994=
_0">point charges</span> <br><br>0,1 <br>O <br>H 1 R1 <br>H 1 R2 2<br> A1 <=
br>Variables: <br>R1=3D1.0 <br>R2=3D1.0 <br>A1=3D105. <br><br>2.0  2.0 2.0 =
1.2<br> <br>2.0 -2.0 2.0 1.1<br> <br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</font></=
font></pre><br><pre>In the output file I have:<br>Point Charges:<br> XYZ=3D=
    2.0000    2.0000    2.0000 Q=3D    1.2000 A=3D    0.0000 R=3D 0.0000 C=
=3D    0.0000<br> XYZ=3D    2.0000   -2.0000    2.0000 Q=3D    1.1000 A=3D =
0.0000 R=3D    0.0000 C=3D    0.0000<br> Sum of input charges=3D 2.300000<b=
r> Moments=3D            8.692740            0.377945       8.692740<br> Se=
lf energy of the charges =3D         0.<span class=3D"yshortcuts"
 id=3D"lw_1269268994_1">1746284787</span><br> MM   energy  of the charges =
=3D         0.<span class=3D"yshortcuts" id=3D"lw_1269268994_2">0000000000<=
/span><br> Nuclear-Charge attraction  =3D  3.<span class=3D"yshortcuts" id=
=3D"lw_1269268994_3">5981154035</span><br><br>How the moments, self energy =
and<br> Nuclear-Charge attraction<br>have been computed and what are the un=
its?<br>I used simple electrostatic formulas but my results are different t=
han that of Gaussian output.<br>(i.e using p(r) =3D =E2=88=91 qi di results=
 in px=3D4.6 eA  py=3D0.2 pz=3D4.6 eA converting to Debye gives px=3D23 py=
=3D1 pz=3D23)<br><br>Thanks for your help in advance.<br>A.F.<br></pre></td=
></tr></table><br>=0A=0A      
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