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On 11/01/2012 04:35 PM, wrote:
<blockquote
cite="mid:CA765D0D95A04D449667AFA14377899C5560D75023@MERCERMAIL.MercerU.local"
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<div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0,
0); font-size: 10pt;">Dr. Pounds,
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>Thanks,</div>
</div>
</blockquote>
<br>
You have to do these as separate calculations.<br>
<br>
1. Set up, and record the energy for Cl<sup>-</sup><br>
<br>
2. Set up, minimize, and record the energy for CH<sub>3</sub>Cl<br>
<br>
Adding these two together gives you the "zero" of energy (which is
the middle line, between Delta E<sub>1</sub> and Delta E<sub>2</sub>
on the graph.<br>
<br>
<br>
Then follow the directions for [ClCH<sub>3</sub>Cl]<sup>-</sup> to
determine the minimum and maximum along the reaction coordinate.<br>
<br>
Hope that helps...<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Andrew J. Pounds, Ph.D. (<a class="moz-txt-link-abbreviated" href="mailto:pounds@theochem.mercer.edu">pounds@theochem.mercer.edu</a>)
Associate Professor of Chemistry and Computer Science
Mercer University, Macon, GA 31207 (478) 301-5627
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