From owner-chemistry@ccl.net Thu Apr 21 13:48:00 2011 From: "Jason Swails swails#qtp.ufl.edu" To: CCL Subject: CCL:G: a question about gaussian! Message-Id: <-44450-110421131811-11462-G8zJQe1fF5fM8it41CrSKg%a%server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=bcaec5215635897aaf04a170ec15 Date: Thu, 21 Apr 2011 10:18:03 -0700 MIME-Version: 1.0 Sent to CCL by: Jason Swails [swails+/-qtp.ufl.edu] --bcaec5215635897aaf04a170ec15 Content-Type: text/plain; charset=ISO-8859-1 On Thu, Apr 21, 2011 at 9:37 AM, Laleh Rezaei lalerezaei|*|gmail.com < owner-chemistry**ccl.net> wrote: > > Sent to CCL by: "Laleh Rezaei" [lalerezaei,gmail.com] > To whom it may concern, > > I am a graduate student of Organic chemistry. I need to work with Gauusian > software as part of my project, but I am beginner in this area. I faced a > problem and I would be grateful if you could help me. > > I have a series of stereoisomers of one compound. I need to calculate their > energy to see how stable they relative to each other. I draw the structures > in chemdraw and I want to calculate the energy of them. I am not sure if > there is any way that I be able to open chemdraw file in gaussian or not? > > One of my friend suggested hyperchem for this reason. But when I have > coppied my structure in to hyperchem and did optimization, the final > structure was not what I put in. And it is important in my case, because I > am doing conformational analysis and I want to calculate the field effect > energy for each conformer. > It sounds like you don't want to do an optimization here. There should be an option in Hyperchem to just do a single point calculation, so just choose that one. Hyperchem is likely much easier to use than Gaussian if you don't have Gaussview. HTH, Jason > > Now, my question is how I can make an input data for gaussian and do the > calculation without changing structure of the molecule? > > I really appreciate your time and reply in advance. > > Sincerely, > Laleh Rezaei> > > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --bcaec5215635897aaf04a170ec15 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

On Thu, A= pr 21, 2011 at 9:37 AM, Laleh Rezaei lalerezaei|*|gmail.com <owner-chemistry**ccl.net> wrote:

Sent to CCL by: "Laleh =A0Rezaei" [lalerezaei,gmail.com]
To whom it may concern,

I am a graduate student of Organic chemistry. I need to work with Gauusian = software as part of my project, but I am beginner in this area. I faced a p= roblem and I would be grateful if you could help me.

I have a series of stereoisomers of one compound. I need to calculate their= energy to see how stable they relative to each other. I draw the structure= s in chemdraw and I want to calculate the energy of them. I am not sure if = there is any way that I be able to open chemdraw file in gaussian or not?
One of my friend suggested hyperchem for this reason. But when I have coppi= ed my structure in to hyperchem and did optimization, the final structure w= as not what I put in. And it is important in my case, because I am doing co= nformational analysis and I want to calculate the field effect energy for e= ach conformer.

It sounds like you don't want to do an optimizati= on here.=A0 There should be an option in Hyperchem to just do a single poin= t calculation, so just choose that one.=A0 Hyperchem is likely much easier = to use than Gaussian if you don't have Gaussview.

HTH,
Jason
=A0

Now, my question is how I can make an input data for gaussian and do the ca= lculation without changing structure of the molecule?

I really appreciate your time and reply in advance.

Sincerely,
Laleh Rezaei



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--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--bcaec5215635897aaf04a170ec15--