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<div class="moz-cite-prefix">You have to do a rigid scan. As I said
in class, if one does a relaxed potential scan the data are
formatted in the Gaussian Log file in a manner that, while
readable, requires some massaging to place it in a format for
plotting. Since, to the best of my knowledge, none of you have
the technical expertise to do that expeditiously, I am not
expecting you to do that. <br>
<br>
I sent you a file on October 21st that does a rigid scan. It
should produce a log file that has all of the information you need
at the end of the file for an acceptable plot.<br>
<br>
<br>
On 10/27/13 18:12, Connor Gregory Holt wrote:<br>
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Dr. Pounds, for part D, I was able to print the graph of my PES
scan, but I was not able to get the data to put into excel like
we were able to for the water calculation we did in class
because after opening the log file I wasn't able to find it
listed out anywhere. Is printing the graph from Gaussian fine?<br>
<br>
Thanks<br>
<br>
Connor<br>
<br>
<div style="color: rgb(40, 40, 40);">
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:
11pt;" color="#000000" face="Calibri, sans-serif"><b>From:</b>
Andrew J. Pounds <a class="moz-txt-link-rfc2396E" href="mailto:pounds_aj@mercer.edu"><pounds_aj@mercer.edu></a><br>
<b>Sent:</b> Sunday, October 27, 2013 3:28 PM<br>
<b>To:</b> Connor Gregory Holt; <a class="moz-txt-link-abbreviated" href="mailto:chm331@theochem.mercer.edu">chm331@theochem.mercer.edu</a><br>
<b>Subject:</b> Re: HW Set 5</font>
<div> </div>
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<div>
<div class="moz-cite-prefix">I would prefer a literature
reference from a journal. If the website does not provide
a citation to a journal then it is, in my opinion,
suspect.<br>
<br>
On 10/27/13 14:22, Connor Gregory Holt wrote:<br>
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<blockquote type="cite">
<div>By literature, are you referring only to journal
articles, or are online sources appropriate provided we
include the URL from where we got it?</div>
<div><br>
</div>
<div>Thank you! Hope you're having a nice weekend, Dr.
Pounds.</div>
<div><br>
Connor Holt
<div>Chemistry Major<br>
<div>Mercer University</div>
</div>
</div>
<div><br>
On Oct 27, 2013, at 6:01 AM, "Andrew J. Pounds" <<a
moz-do-not-send="true"
href="mailto:pounds_aj@mercer.edu">pounds_aj@mercer.edu</a>>
wrote:<br>
<br>
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<div class="moz-cite-prefix">On 10/26/13 22:23, Connor
Gregory Holt wrote:<br>
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Dr. Pounds,<br>
<br>
For the problems involving Gaussian, how are we
supposed to deliver our results to you? Save and
email them, copy the MO diagrams we make on paper,
etc? We are really confused.<br>
<br>
Thanks :)<br>
<br>
connor<br>
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<font face="serif">For 2(a) I would like you to draw
the valence MO correlation diagram for each molecule
on a sheet of paper and on that same sheet of paper
answer the questions posed. Basically I am asking
you to "translate" what Gaussian does to a format
that we all generally recognize.<br>
<br>
For 2(b) I would like you to do the same, but for
the last part record you calculated bond lengths for
each molecule.<br>
<br>
For 2(d) use the methods we discussed in class to
prepare the PES for dichloroethane. I would like
this graph submitted in Excel.<br>
<br>
For 2(e) for each molecule draw the Lewis dot
diagram as well as it's VSEPR shape. Then write
down for each molecule the LITERATURE value of the
dipole moment as well as the Gaussian calculated
dipole moment. To answer the last part of the
question it might be beneficial to order the
molecules based on their dipole moments. That might
help you see any possible trends.
<br>
</font><br>
<pre class="moz-signature" cols="72">--
Andrew J. Pounds, Ph.D. (<a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:pounds_aj@mercer.edu">pounds_aj@mercer.edu</a>)
Professor of Chemistry and Computer Science
Mercer University, Macon, GA 31207 (478) 301-5627
<a moz-do-not-send="true" class="moz-txt-link-freetext" href="http://faculty.mercer.edu/pounds_aj">http://faculty.mercer.edu/pounds_aj</a>
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<br>
<br>
<pre class="moz-signature" cols="72">--
Andrew J. Pounds, Ph.D. (<a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:pounds_aj@mercer.edu">pounds_aj@mercer.edu</a>)
Professor of Chemistry and Computer Science
Mercer University, Macon, GA 31207 (478) 301-5627
<a moz-do-not-send="true" class="moz-txt-link-freetext" href="http://faculty.mercer.edu/pounds_aj">http://faculty.mercer.edu/pounds_aj</a>
</pre>
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<br>
<br>
<pre class="moz-signature" cols="72">--
Andrew J. Pounds, Ph.D. (<a class="moz-txt-link-abbreviated" href="mailto:pounds_aj@mercer.edu">pounds_aj@mercer.edu</a>)
Professor of Chemistry and Computer Science
Mercer University, Macon, GA 31207 (478) 301-5627
<a class="moz-txt-link-freetext" href="http://faculty.mercer.edu/pounds_aj">http://faculty.mercer.edu/pounds_aj</a>
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