From owner-chemistry*- at -*ccl.net Wed Nov  8 12:19:00 2006
From: "Emi Psachoulia efthymia.psachoulia^-^merton.ox.ac.uk" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian calculation
Message-Id: <-32971-061108085626-31805-FCAKmUIC8TfIw9ZVsjma7g _ server.ccl.net>
X-Original-From: "Emi  Psachoulia" <efthymia.psachoulia%%merton.ox.ac.uk>
Date: Wed, 8 Nov 2006 08:56:26 -0500


Sent to CCL by: "Emi  Psachoulia" [efthymia.psachoulia!A!merton.ox.ac.uk]
Hi,

I tried to use Gaussian03 to do geometrical optimization of a phosphate anion and then to calculate its charges. 
I used for the geometry calculation HF/6-31G(d) Opt NoSymm and HF/6-31G(d,p) Opt NoSymm and then for the charge HF/6-31G* pop=mk iop(6/33=2) and HF/6-31G** pop=mk iop(6/33=2) respectively.
I had an output for the geometry calculations, but not for the charges.
I would like to ask you what the multiplicity is for system given that electrons delocalised.
Also, what basis set shall I use?

Thank you,

Emi Psachoulia
efthymia.psachoulia/a\merton.ox.ac.uk