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

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Sep 27, 2022 254 likes •458 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

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Gaussian tutorial

Infrared spectra calculation

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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

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Drawing the compound by GaussView

Builder window View window

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Drawing the compound by GaussView

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Drawing the compound by GaussView

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Drawing the compound by GaussView

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Drawing the compound by GaussView

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Drawing the compound by GaussView

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Drawing the compound by GaussView

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Drawing the compound by GaussView

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Drawing the compound by GaussView

 File  Save  aspirin.pdb

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Calculation setup

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Calculation setup

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Calculation setup

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Calculation setup

 Save  aspirin.gjf (Gaussian input file)  Submit job

Route section Title section Molecular specification

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Job processing window

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Job edit window

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 File  Open  aspirin.out  Results 

Vibrations

Viewing vibrational frequencies in GaussView

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Viewing vibrational frequencies in GaussView