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Gaussian tutorial -Infrared spectra calculation In this tutorial - PowerPoint PPT Presentation

Sep 27, 2022 •254 likes •456 views

Gaussian tutorial -Infrared spectra calculation In this tutorial Gaussian 03 program was used to perform the calculation. GaussView 5.0 was used to prepare the input file for Gaussian. Exampled compound: Aspirin Drawing the compound

  1. Gaussian tutorial -Infrared spectra calculation

  2. In this tutorial  Gaussian 03 program was used to perform the calculation.  GaussView 5.0 was used to prepare the input file for Gaussian.  Exampled compound: Aspirin

  3. Drawing the compound by GaussView View window Builder window

  4. Drawing the compound by GaussView

  5. Drawing the compound by GaussView

  6. Drawing the compound by GaussView

  7. Drawing the compound by GaussView

  8. Drawing the compound by GaussView

  9. Drawing the compound by GaussView

  10. Drawing the compound by GaussView

  11. Drawing the compound by GaussView  File  Save  aspirin.pdb

  12. Calculation setup

  13. Calculation setup

  14. Calculation setup

  15. Calculation setup  Save  aspirin.gjf (Gaussian input file) Route section Title section Molecular specification  Submit job

  16. Job processing window

  17. Job edit window

  18. Viewing vibrational frequencies in GaussView  File  Open  aspirin.out  Results  Vibrations

  19. Viewing vibrational frequencies in GaussView

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