User`s guide

7. Exercises
Import Molecule button. On the Import Molecule page, choose the proper format, browse to the
saved file, and click the Import Molecule button
E. Taxol, C
47
H
51
NO
14
F. Buckminsterfullerene, C
60
USEFUL TIP: In Windows, Alt-Print Scrn copies the active window to the clipboard as a
bitmap graphic image. This is very useful for inserting WebMO images into other applications,
such as Microsoft Word or PowerPoint. It is often preferable to change the WebMO Editor
background color from gray to white with File: Preferences.... Also, the resulting image usually
needs to be cropped. This can be done within Word or PowerPoint from the picture toolbar with
the crop tool. Or it can be done by pasting the image into an image-editing program, such as the
Paint program. Activate Paint, choose Edit: Paste to paste the image into Paint, use the rectangle
tool to select the region surrounding the molecule, choose Edit: Copy to copy the rectangle to the
clipboard (or Edit: Copy to... to save the rectangle to disk), and finally activate Word and paste
the rectangle into Word.
B. Input and Output Files
2. Previewing the Input File
Build formaldehyde, H
2
CO, using WebMO. Perform a Molecular Energy calculation on it. Check
the Preview Input File checkbox before submitting the job. Identify the purpose of each part of
the input file.
3. Locating Results in the Output File
Build formaldehyde, H
2
CO, using WebMO. Perform a Molecular Energy calculation on it. View
the results using WebMO. Also view the raw output file by clicking the Raw Output button.
Make a table that lists each item on the WebMO results page and the corresponding line(s) in the
raw output file. Make a list of items in the raw output file that are not listed on the WebMO
results page.
C. Molecular Properties
4. Dipole Moment of Propene
Build propene, CH
3
CH=CH
2
, using WebMO. Perform a Molecular Energy Hartree-Fock 3-21G
calculation on it. Provide an image of the dipole moment of propene. Note that WebMO follows
the chemistry convention of the dipole moment pointing from positive to negative, i.e., towards
excess electron density. Speculate on the source of the dipole moment in propene.
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