CCL:G: Question on Charge distribution Gaussian



 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 <owner-chemistry||ccl.net> 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