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
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