From owner-chemistry |-at-| ccl.net Wed Sep 14 13:04:00 2011 From: "=?ISO-8859-1?Q?Jo=E3o_Henriques?= jmhenriques=fc.ul.pt" To: CCL Subject: CCL:G: Question on Charge distribution Gaussian Message-Id: <-45451-110914112802-28971-leDWIcBBsCxz1Ipre6cvIQ{:}server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Jo=E3o_Henriques?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 14 Sep 2011 16:27:53 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Jo=E3o_Henriques?= [jmhenriques ~ fc.ul.pt] Dear Sergio, Have you tried doing the calculations with an implicit solvent model? A part from that, many other things may be causing the reported undesired effect (theory level, basis set, geometry, etc). Yet, your settings seem adequate to your system... I did not take a look at your system, so it's always a good idea to recheck the charge and spin multiplicity. Sorry I cannot help you much more than this. Surely, more experienced users will come up with an answer to your problem. Best regards, On Wed, Sep 14, 2011 at 12:50 PM, Sergio Manzetti sergio.manzetti ~ gmail.com wrote: > Dear CCLrs. I am running calculations on a nitrenium molecule, with the > positively charge Ar-NH+ using Gaussian. The charge is assigned on the > Nitrogen atom in the input file ( in accord to literature), however in the > results it becomes localized on neighbour atoms, at times as distance as a > phenyl ring away. Is this the peculiar nature of the charged molecules, or > am I running the wrong  setting? > > The input is: > > #P B3LYP/6-311+G* > # Opt > #  polar > # Gfinput IOP(6/7=3)  Pop=full  Density  Test > # Units(Ang,Deg) > > Dinitropyrene > > 0 1 >  C                  1.18010000   -0.27278000   -0.00014000 >  C                  2.60899000   -0.24741000   -0.00009000 >  C                  1.13615000    2.20214000    0.00041000 >  C                  2.56505000    2.22752000    0.00080000..... > > > Thanks > > Sergio > -- João Henriques, MSc in Biochemistry Faculty of Science of the University of Lisbon Department of Chemistry and Biochemistry C8 Building, Room 8.5.47 Campo Grande, 1749-016 Lisbon, Portugal E-mail: joao.henriques.32353||gmail.com / jmhenriques||fc.ul.pt http://intheochem.fc.ul.pt/members/joaoh.html