[CHM 331] HW Set 5

[Andrew J. Pounds]

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.

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.


On 10/27/13 18:12, Connor Gregory Holt wrote:
> 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?
>
> Thanks
>
> Connor
>
> ------------------------------------------------------------------------
> *From:* Andrew J. Pounds <pounds_aj at mercer.edu>
> *Sent:* Sunday, October 27, 2013 3:28 PM
> *To:* Connor Gregory Holt; chm331 at theochem.mercer.edu
> *Subject:* Re: HW Set 5
> 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.
>
> On 10/27/13 14:22, Connor Gregory Holt wrote:
>> By literature, are you referring only to journal articles, or are 
>> online sources appropriate provided we include the URL from where we 
>> got it?
>>
>> Thank you! Hope you're having a nice weekend, Dr. Pounds.
>>
>> Connor Holt
>> Chemistry Major
>> Mercer University
>>
>> On Oct 27, 2013, at 6:01 AM, "Andrew J. Pounds" <pounds_aj at mercer.edu 
>> <mailto:pounds_aj at mercer.edu>> wrote:
>>
>>> On 10/26/13 22:23, Connor Gregory Holt wrote:
>>>> Dr. Pounds,
>>>>
>>>> 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.
>>>>
>>>> Thanks :)
>>>>
>>>> connor
>>> 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.
>>>
>>> For 2(b) I would like you to do the same, but for the last part 
>>> record you calculated bond lengths for each molecule.
>>>
>>> For 2(d) use the methods we discussed in class to prepare the PES 
>>> for dichloroethane.   I would like this graph submitted in Excel.
>>>
>>> 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.
>>>
>>> -- 
>>> Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
>>> Professor of Chemistry and Computer Science
>>> Mercer University,  Macon, GA 31207   (478) 301-5627
>>> http://faculty.mercer.edu/pounds_aj
>
>
> -- 
> Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
> Professor of Chemistry and Computer Science
> Mercer University,  Macon, GA 31207   (478) 301-5627
> http://faculty.mercer.edu/pounds_aj


-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj

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