[CHM 331] 9th Capsule

[Andrew J. Pounds]

On 11/01/2012 04:35 PM, wrote:
> Dr. Pounds,
>
> Sorry for emailing you so much about the capsules.  For the 9th one, 
> the ClCH3Cl - question is confusing.  I set it up as CH3Cl and a 
> seperate Cl - on the screen together.  When I did this, Gaussian 
> failed.  After reading through it a few times, it sounded as though I 
> should be setting up CH2Cl2.  I'm just not sure how to avoid this 
> error, or if I'm setting the model up incorrectly.  What do you suggest?
>
> Thanks,

You have to do these as separate calculations.

1. Set up, and record the energy for Cl^-

2. Set up, minimize, and record the energy for CH_3 Cl

Adding these two together gives you the "zero" of energy (which is the 
middle line, between Delta E_1 and Delta E_2 on the graph.


Then follow the directions for [ClCH_3 Cl]^- to determine the minimum 
and maximum along the reaction coordinate.

Hope that helps...


-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627

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