From owner-chemistry-: at :-ccl.net Sat May 8 09:35:00 2010 From: "Rudolf Herrmann rudolf.herrmann^physik.uni-augsburg.de" To: CCL Subject: CCL: Needed help in interpretation of the results. Message-Id: <-41822-100507135816-544-cbXAvwQ4KVSSmkz4khgnVA]=[server.ccl.net> X-Original-From: "Rudolf Herrmann" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Fri, 7 May 2010 19:16:56 +0200 MIME-Version: 1.0 Sent to CCL by: "Rudolf Herrmann" [rudolf.herrmann,+,physik.uni-augsburg.de] Hello, > Hii CCL readers, > > I am using Turbomole, i have performed a calculation on carboxylic acid, > I > used Restricted Hartree-fock method and convergence factor used is 10-7, > asked the application to calculate the NMR shielding. > > The job was successful it gave me an output file, its a human readable > file but i am unable to interpret its results. > i am here with pasting the results, if any one can help me in interpreting > the results, can explain me briefly what are those values, i will be much > thankful. > it depends on what information you want to obtain from your calculation. Let's say, you want to compare the chemical shifts with experimental values from solution NMR. Then take the isotropic values and relate them to that of the standards used in NMR spectroscopy, i.e. TMS for C and H, and water for O. You have to calculate these values with the same method and basis set as used in your example. The delta value to be compared with the experiment is then: delta(compound) = isotr(standard) - isotr(compound) Hope this helps Rudolf. > > $nmr rhf shielding constants > # NO. TYPE MULT. ISOTROPIC ANISOTROPIC dD/dB-CONTRIBUTION > 1 o 1 161.66655533 249.88593341 -233.44145446 > 2 c 1 36.06703273 169.33675006 -212.86538167 > 3 o 1 -85.83832058 624.85981932 -480.92857026 > 4 h 1 27.03601664 10.65610582 -2.21326829 > 5 h 1 24.99107514 4.78581852 -2.99780226 > $end > > your help will be much appreciated. > > > Thanks > Rocky > -- Dr. Rudolf Herrmann Institut für Physik Universität Augsburg D-86159 Augsburg