Small Molecule Repository
 
 
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Small Molecule Repository

The collection of small molecules presented here were initially for the use of High School teachers that participated in the inaugural "No Teacher Left Behind" computational chemistry course offered in the Summer of 2004. The Small Molecule Repository was started after the teachers had used Spartan and wanted to be able to show their students the concepts discussed as a class. The molecules presented below are available in several file formats with their geometries optimized using Gaussian with the noted level of theory. To view the Gaussian output it is best to use gOpenMol or Molekel as described by Jeremy Beck and Rachel Fogle of York College of Pennsylvania (this link: http://educ.gaussian.com/visual/index.html).

Those interested in have additional small molecules added to the repository, please email us with your suggestions and we will post them within 2 weeks. Email your desired compound to the Departmental Email Account. We ask that you send a drawn structure and the class you intend to use it in.

Please check back periodically for new and updated structures.
Thank you.


Aspirin and Associated Components
Acetic Anhydride :: Calculated with HF/6-31G in Gaussian03
  Energy :: -379.392097 au acetic.mol2
  Dipole :: 3.0965 Debye acetic.out
     
Acetyl Salicylic Acid (Aspirin) :: Calculated with HF/6-31G in Gaussian03
  Energy :: -644.6656098 au aspirin.mol2
  Dipole :: 5.5152 Debye aspirin.out
     
Salicylic Acid :: Calculated with HF/6-31G in Gaussian03
  Energy :: -492.9815238 au salicylic.mol2
  Dipole :: 0.5966 Debye salicylic.out
     
Download all the Asprin files at once (compressed using WindowXP but will unzip with bzip2):
  Without check files (~0.2MB) With check files (~2.7MB)

Ring Systems
Anthracene :: Calculated with HF/6-31G in Gaussian03
  Energy :: -535.8124402 au anthracene.mol2
  Dipole :: 0.0 Debye anthracene.out
     
Benzene :: Calculated with HF/6-31G in Gaussian03
  Energy :: -230.6244745 au benzene.mol2
  Dipole :: 0.0 Debye benzene.out
     
Buckyball :: Calculated with HF/3-21G in Gaussian03
  Energy :: -2259.0476727 au buckyball.mol2
 

Dipole :: 0.0 Debye

 The output file is not available due to its size but is included with the complete download.
     
Cyclohexane (Boat Conformation) :: Calculated with HF/6-31G in Gaussian03
  Energy :: -234.1007156 au (-234.088663 au via SP) boat.mol2 boat-sp.mol2
  Dipole :: 0.0 Debye boat.out boat-sp.out
     
Cyclohexane (Chair Conformation) :: Calculated with HF/6-31G in Gaussian03
  Energy :: -234.111019 au (-234.100538 au via SP) chair.mol2 chair-sp.mol2
  Dipole :: 0.0 Debye chair.out chair-sp.out
     
Naphthalene :: Calculated with HF/6-31G in Gaussian03
  Energy :: -383.2227248 au naphthalene.mol2
  Dipole :: 0.0 Debye naphthalene.out
     
para-Dichlorobenzene (1,4-Dichlorobenzene) :: Calculated with HF/6-311G in Gaussian03
  Energy :: -1148.4624011 au 14dichlorobenzene.mol2
  Dipole :: 0.0 Debye 14dichlorobenzene.out
     
Download all the Ring files at once (compressed using WindowXP but will unzip with bzip2):
  Without check files (~4.25MB) With check files (~8.36MB) (Buckyball is not included)

 
 
 
 
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