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<p>So when you are working on the capsule related to calculating NMR
chemical shifts, you have to go into the output LOG file and
search for the data. You are looking for the Isotropic values --
which have to be averaged for each different atom in a given
environment. In TMS, for example, all of the C's are in a similar
environment, and all of the H's are in a simular environment.</p>
<p><img alt="nmrshifts" src="cid:part1.1571F144.7C09B9AA@mercer.edu"
height="760" width="982"></p>
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<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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