A web page containing Jmol applets

Molecular Orbital Calculations

INTRODUCTION
Utilizing computer software(MacMolPlt, Jmol, GamesQ), molecular geometries and orbitals for HBr were created with three data sets(3-21G, 6-31G, DZV).

The HBr molecule's optimized molecular geometry with the 3-21G data set.

IThe HBr molecule's optimized molecular geometry with the 6-31G data set.

The HBr molecule's optimized molecular geometry with the DZV data set.

This is the HOMO for the DZV data set.

This is the LUMO for the DZV data set

This is the Electrostatic Potential for the DZV data set.

This is the partial atomic charge for the DZV data set.

Experimental Dipole Moments(Debye)

0.82

Data Set	Calculated Dipole Moments(Debye)
3-21G	1.296440
6-31G	1.406619
DZV	1.484171

As the size of the set increases, the calculated dipole moment increases as well.

This is the sigma bond between Hydrogen and Bromide on the z-axis.

Non-Bonding
p-orbital

This is a non bonding p orbital going into the x-axis.

Non Bonding p
orbital

This is the non-bonding p orbital going into the y-axis.

Potential Energy vs. Bond Stretching
PEvslengthDZV

Graph of DZV data set
PEvslength631

Graph of 6-31G data set
PEvslength321

Graph of 3-21G data set

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 12.2.RC3 2011-08-06 04:51 on Feb 27, 2012.

Using directory /Users/student/Desktop/GandN/HBrwebsitefinal
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding HBr321web.png
      ...copying
./Jmol.js
         to
/Users/student/Desktop/GandN/HBrwebsitefinal/Jmol.js
      ...copying
./JmolApplet.jar
         to
/Users/student/Desktop/GandN/HBrwebsitefinal/JmolApplet.jar
      ...copying
file:/Users/student/Desktop/GandN/HBr321optimization.log
         to
/Users/student/Desktop/GandN/HBrwebsitefinal/HBr321optimization.log
      ...adding HBr321web.spt
  ...jmolApplet1
      ...adding HBr621web.png
      ...copying
file:/Users/student/Desktop/GandN/HBr621optimization.log
         to
/Users/student/Desktop/GandN/HBrwebsitefinal/HBr621optimization.log
      ...adding HBr621web.spt
  ...jmolApplet2
      ...adding HBrDZVweb.png
      ...copying
file:/Users/student/Desktop/GandN/HBrDZVoptimization.log
         to
/Users/student/Desktop/GandN/HBrwebsitefinal/HBrDZVoptimization.log
      ...adding HBrDZVweb.spt
  ...jmolApplet3
      ...adding HBrDZVwebHOMO.png
      ...adding HBrDZVwebHOMO.spt
  ...jmolApplet4
      ...adding HBrDZVwebLUMO.png
      ...adding HBrDZVwebLUMO.spt
  ...jmolApplet5
      ...adding HBrDZVwebElectrostaticPotential.png
      ...adding HBrDZVwebElectrostaticPotential.spt
  ...jmolApplet6
      ...adding HBrDZVwebpartialatomiccharge.png
      ...adding HBrDZVwebpartialatomiccharge.spt