NEW IR Spartan 14 Instructions-for 14CL 30AL

NEW IR Spartan 14 Instructions-for 14CL 30AL - Chemistry...

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1 Chemistry 30AL, 14CL IR Spectroscopy Computer Lab Instructions ONE set of worksheets PER GROUP (1) One of your group members will need to log on to the computer using his or her BOL login name. The password is the student's ID. (2) Now open the specified molecules with PC Spartan 14 software. To open the molecule: (1) Go to the desktop and open the “Shared Coursework Files” folder. (2) Scroll down and right click on the “ CHEM IR ” folder and select “ COPY” (3) Open “ MY COMPUTER” and PASTE the CHEM IR folder in your Z: drive (or copy the folder to the desktop). The CHEM IR folder should now be in the Z: drive folder (or on the desktop) Double click on the molecule “carbon dioxide (STO3G) within the CHEM IR folder. This will both open SPARTAN 14 and load the image of carbon dioxide in the build window. Select “ Build ” from the menu and select “ Minimize from the drop-down options. This is a quick energy minimization that will provide more realistic geometries. Select “ Setup ” from the menu and select “ Calculation ” from the drop-down options. A dialogue box should appear. This is where you can select the level of theory in order to better optimize the geometry of the molecule. For the STO3G carbon dioxide molecule, make sure that the following options are selected: “Equilibrium Geometry,” “Ground,” “Hartree-Fock,” “STO-3G,” and “Vacuum.” Also, make sure that the “IR” option under “Compute” has been checked. Click “ Submit ” and a dialogue box should appear telling you that your calculation has begun. The calculation will take a few seconds to a few minutes to complete and another dialogue box will appear telling you that the calculation has finished. Select “ Display ” from the menu and select “ Spectra ” from the drop-down options. This should cause a split screen. Click on the “ PLUS sign ” and select “ Calculated IR. ” An IR spectrum should appear in the bottom split screen. In order to identify the types of vibrational motions associated with a certain frequency of absorption, click on the IR peak. This will cause the molecule to being to vibrate. If you do not remember the specific types of vibrations (asymmetric stretch, wagging, rocking, etc.), then check out “molecular vibration” on Wikipedia for assistance.
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