From owner-chemistry@ccl.net Fri Feb 12 18:04:01 2010 From: "Jiabo Li jiaboli**yahoo.com" To: CCL Subject: CCL:G: Orbital dipole using gaussian03 Message-Id: <-41248-100212163548-23814-BZWyLOHRPeRRpDR5s1aEIQ,server.ccl.net> X-Original-From: Jiabo Li Content-Type: multipart/alternative; boundary="0-1305536892-1266010532=:37443" Date: Fri, 12 Feb 2010 13:35:32 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Jiabo Li [jiaboli%x%yahoo.com] --0-1305536892-1266010532=:37443 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Robson, =A0 What you get is the centroid of the electrons on the orbital. The dipole mo= ment of a molecule =A0is the summation of the contributions from all electr= ons AND nuclear charges. =A0 Jiabo --- On Fri, 2/12/10, Robson Silva Oliboni rooliboni-*-gmail.com wrote: > From: Robson Silva Oliboni rooliboni-*-gmail.com Subject: CCL:G: Orbital dipole using gaussian03 To: "Li, Jiabo " 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=20 orbitals using gaussian. For this, I use cubegen to generate a cube with th= e=20 appropriate molecular orbital, like $ cubegen 0 MO=3D11 orbital.fchk orbital.cube 0 h After this, I use cubman to calculate the proprieties of the cube (i. e., t= he=20 MO=3D11). After this, the results are Alpha MO coefficients=20 SumAP=3D=A0 =A0 7.3110397131 SumAN=3D=A0=A0=A0-7.2921897843 SumA=3D=A0 =A0 = 0.0188499288=20 CAMax=3D=A0 =A0 0.3893020000 XYZ=3D=A0=A0=A0-2.6240520000=A0 =A0 0.32784600= 00=A0 =A0 0.1474330000=20 CAMin=3D=A0=A0=A0-0.3932980000 XYZ=3D=A0=A0=A0-2.6240520000=A0=A0=A0-0.3922= 340000=A0=A0=A0-0.2126070000=20 DipAE=3D=A0 =A0 0.0690202616=A0=A0=A0-7.8794546051=A0=A0=A0-4.7197939658=20 DipAN=3D=A0=A0=A0-0.0000020000=A0 =A0 0.0000000000=A0 =A0 0.0000030000=20 DipA=3D=A0 =A0=A0=A00.0690182616=A0=A0=A0-7.8794546051=A0=A0=A0-4.719790965= 8=20 But looking for the dipole moments of the individual occupied orbitals, the= y=20 don't make sense! I mean, don't agree at all with the dipole moment of the= =20 molecule. How this calculate (the dipole, using cubman) is made? Thanks. Robson mail: rooliboni+/-gmail.com Universidade Federal de Santa Catarina - UFSC -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--0-1305536892-1266010532=:37443 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Robson,
 
What you get is the centroid of the electrons on the orbital. The dipo= le moment of a molecule  is the summation of the contributions from al= l 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 gau= ssian03
To: "Li, Jiabo " <jiaboli/./yahoo.com>
Date: Frid= ay, February 12, 2010, 10:37 AM


Sent to CCL by: "Robson Silva Oliboni" [roolibon= i%a%gmail.com]
Hi,
I'm trying to calculate the dipole moment of the i= ndividual molecular
orbitals using gaussian. For this, I use cubegen to= generate a cube with the
appropriate molecular orbital, like
$ cube= gen 0 MO=3D11 orbital.fchk orbital.cube 0 h

After this, I use cubman= to calculate the proprieties of the cube (i. e., the
MO=3D11). After t= his, the results are

Alpha MO coefficients

SumAP=3D  &n= bsp; 7.3110397131 SumAN=3D   -7.2921897843 SumA=3D  &nb= sp; 0.0188499288
CAMax=3D    0.3893020000 XYZ=3D  &= nbsp;-2.6240520000    0.3278460000    0.1474330000
= CAMin=3D   -0.3932980000 XYZ=3D   -2.62405200= 00   -0.3922340000   -0.2126070000

Di= pAE=3D    0.0690202616   -7.8794546051   -4.7197939658=
DipAN=3D   -0.0000020000    0.0000000000 = ;   0.0000030000
DipA=3D     0.0690182616 = ;  -7.8794546051   -4.7197909658

But looki= ng 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 Feder= al de Santa Catarina - UFSC



-=3D This is automatically added= to each message by the mailing script =3D-
To recover the email address= of the author of the message, please change
the strange characters on t= he top line to the /./ sign. You can also
look up the X-Original-From: lin= e in the mail header.

E-mail to subscribers: CHEMISTRY/./ccl.net or use:
 = ;     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
E-mail to administrators: CHEMISTRY-REQUEST/./ccl.net or use
      http:/= /www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:=
      http://www.ccl.net/chemistry/sub_unsub.shtml
Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: h= ttp://server.ccl.net/chemistry/announcements/conferences/

Search= Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
    &= nbsp; http://ww= w.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/a= boutccl/instructions/


--0-1305536892-1266010532=:37443--