Dear colleagues,
Do you know any software (free would be the best!) to plot first-order simulated NMR spectra (including chemical shift, coupling constants, splitting pattern and integration)?
After NMR calculations with Gaussian 16 (NMR=(GIAO, SPINSPIN)) I obtained my chemical shifts and coupling constants. Unfortunately, Gaussview, as well as Multiwfn are able to plot only chemical shifts without taking account of spin-spin couplings.
I found WebMo seems able to carry out this kind of plot but not sure it is available for free and would prefer a program working stand-alone on my own computer. I also know NMRPlot, implemented with ENSO package for XTB is able to do this, but not sure it could read Gaussian 16 output.
Thank you by advance!
Dear Corentin, I guess you know this researchgate post from some time back: https://www.researchgate.net/post/Best_way_to_visualise_Gaussian_NMR_output
Kind regards
Alfred
Dear Alfred Ross ,
Thank you for your kind answer. I have already seen this post but I had no true answers to my question. I would like to plot experimental vs simulated NMR spectra for comparison as illustrated by the joined image. I know there is this facility in SCM (ADF) program as posted also as an image in the discussion to take into account spin-spin coupling. Unfortunately, I think Gaussview as Multiwfn are unable to perform it. I might do it by myself coding a little algorithm I think!
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