CCL:G: Orbital dipole using gaussian03
- From: Jiabo Li <jiaboli-*-yahoo.com>
- Subject: CCL:G: Orbital dipole using gaussian03
- Date: Fri, 12 Feb 2010 13:35:32 -0800 (PST)
Robson,
What you get is the centroid of the electrons on the orbital. The dipole moment
of a molecule is the summation of the contributions from all electrons AND
nuclear charges.
Jiabo
--- On Fri, 2/12/10, Robson Silva Oliboni rooliboni-*-gmail.com
<owner-chemistry/./ccl.net> wrote:
> From: Robson Silva Oliboni rooliboni-*-gmail.com
<owner-chemistry/./ccl.net>
Subject: CCL:G: Orbital dipole using gaussian03
To: "Li, Jiabo " <jiaboli/./yahoo.com>
Date: Friday, February 12, 2010, 10:37 AM
Sent to CCL by: "Robson Silva Oliboni" [rooliboni%a%gmail.com]
Hi,
I'm trying to calculate the dipole moment of the individual molecular
orbitals using gaussian. For this, I use cubegen to generate a cube with the
appropriate molecular orbital, like
$ cubegen 0 MO=11 orbital.fchk orbital.cube 0 h
After this, I use cubman to calculate the proprieties of the cube (i. e., the
MO=11). After this, the results are
Alpha MO coefficients
SumAP= 7.3110397131 SumAN= -7.2921897843
SumA= 0.0188499288
CAMax= 0.3893020000 XYZ= -2.6240520000
0.3278460000 0.1474330000
CAMin= -0.3932980000
XYZ= -2.6240520000 -0.3922340000 -0.2126070000
DipAE=
0.0690202616 -7.8794546051 -4.7197939658
DipAN= -0.0000020000 0.0000000000
0.0000030000
DipA=
0.0690182616 -7.8794546051 -4.7197909658
But looking for the dipole moments of the individual occupied orbitals, they
don't make sense! I mean, don't agree at all with the dipole moment of the
molecule.
How this calculate (the dipole, using cubman) is made?
Thanks.
Robson
mail: rooliboni+/-gmail.com
Universidade Federal de Santa Catarina - UFSC
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<table cellspacing="0" cellpadding="0"
border="0" ><tr><td valign="top"
style="font: inherit;"><DIV>Robson,</DIV>
<DIV> </DIV>
<DIV>What you get is the centroid of the electrons on the orbital. The
dipole moment of a molecule is the summation of the contributions from
all electrons AND nuclear charges.</DIV>
<DIV> </DIV>
<DIV>Jiabo<BR><BR>--- On <B>Fri, 2/12/10, Robson Silva
Oliboni rooliboni-*-gmail.com
<I><owner-chemistry/./ccl.net></I></B>
wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT:
rgb(16,16,255) 2px solid"><BR>From: Robson Silva Oliboni
rooliboni-*-gmail.com
<owner-chemistry/./ccl.net><BR>Subject: CCL:G: Orbital
dipole using gaussian03<BR>To: "Li, Jiabo "
<jiaboli/./yahoo.com><BR>Date: Friday, February 12, 2010,
10:37 AM<BR><BR>
<DIV class=plainMail><BR>Sent to CCL by: "Robson Silva
Oliboni" [rooliboni%a%gmail.com]<BR>Hi,<BR>I'm trying to
calculate the dipole moment of the individual molecular <BR>orbitals using
gaussian. For this, I use cubegen to generate a cube with the
<BR>appropriate molecular orbital, like<BR>$ cubegen 0 MO=11
orbital.fchk orbital.cube 0 h<BR><BR>After this, I use cubman to
calculate the proprieties of the cube (i. e., the <BR>MO=11). After this,
the results are<BR><BR>Alpha MO coefficients
<BR><BR>SumAP= 7.3110397131
SumAN= -7.2921897843 SumA=
0.0188499288 <BR>CAMax= 0.3893020000
XYZ= -2.6240520000
0.3278460000 0.1474330000
<BR>CAMin= -0.3932980000
XYZ= -2.6240520000 -0.3922340000 -0.2126070000
<BR><BR>DipAE=
0.0690202616 -7.8794546051 -4.7197939658
<BR>DipAN= -0.0000020000
0.0000000000 0.0000030000 <BR>DipA=
0.0690182616 -7.8794546051 -4.7197909658
<BR><BR>But looking for the dipole moments of the individual
occupied orbitals, they <BR>don't make sense! I mean, don't agree at all
with the dipole moment of the <BR>molecule.<BR>How this calculate
(the dipole, using cubman) is
made?<BR><BR>Thanks.<BR><BR>Robson<BR>mail:
rooliboni+/-gmail.com<BR>Universidade Federal de Santa Catarina -
UFSC<BR><BR><BR><BR>-= This is automatically added to
each message by the mailing script =-<BR>To recover the email address of
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