Avogadro spectral data

Paul,

I think you’re imagining that Avogadro can compute IR or NMR spectra. That’s not the case right now. You can run an “Gaussian input” file in Gaussian (http://gaussian.com/) to generate an output file.

I think there has been some discussion about accessing spectral databases or NMR predictors, but to be honest, I’m not sure what services users (i.e, you) would find useful. What kinds of molecules do you consider?

Hope that helps,
-Geoff

What am I missing? Is there
some data-generation step which I should take? Or can it only display
data generated from an ‘external’ program?

Yes, and yes. Currently, Avogadro has many features for reading electronic
structure calculations. So for example, users can use Gaussian to compute
NMR or UV/Vis or IR spectral data. One can also open external spectral
files (e.g., from experiment) and compare them.

OK … thanks … that sounds promising; interpretation of basic NMR
spectra is part of the senior high school syllabus in our part of the
world. So I am primarily interested in being able to pull up a simple
molecule, generate some NMR data, and view it.

So, noticing the important word “Gaussian” from your e-mail, I’ve opened
up propan-1-ol, and I’ve left the presets as they are. Then what do I do?
“Generate” to create a ‘gaussian input deck’ file? If I then go to
spectra, ‘gaussian input deck’ doesn’t seem to be a type which can be
imported, and in fact formats for IR data seem to be supported.

So presumably I am doing something wrong, and probably something quite
simple. Could you please advise? Or is there a help file somewhere which
shows, fairly much step by step, how to do what I am wanting?

Thanks,


Dr Paul Chandler
Research Fellow
‘Multimedia grammatical design and authoring pedagogy’ (Kahootz) project,
School of Education, University of New England
(Project website: http://www.une.edu.au/kahootzresearch)

located at Australian Children’s Television Foundation
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e-mail: paul.chandler@une.edu.au
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Prof. Geoffrey Hutchison
Assistant Professor, Department of Chemistry
University of Pittsburgh


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