[CHM 331] Gaussian File for Homework 6

[Andrew J. Pounds]

  I am attaching a gaussian file that I want each of you to use to 
complete the dichloroethane scan mentioned in the homework.  I will 
discuss this in class today.


-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627

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%mem=100mb
%chk=dcescan.chk
#P hf/3-21G* scan 

Rigid PES scan done using optimized geometry

0 1
xx
cl   1 clxx2   
 c    2 ccl3        1 cclxx3    
 c    3 cc4         2 cccl4         1 fix1 
cl    4 clc5        3 clcc5         2 rot 
 h    3 hc6         2 hccl6         1 fix2 
 h    3 hc7         2 hccl7         1 fix3 
 h    4 hc8         3 hcc8          7 rot 
 h    4 hc9         3 hcc9          6 rot 
 
ccl3        1.809029 
cc4         1.525505 
cccl4       108.734 
clc5        1.810784 
clcc5       108.878 
hc6         1.0755 
hccl6       107.627 
hc7         1.0755 
hccl7       107.627 
hc8         1.0755 
hcc8        111.402 
hc9         1.0755 
hcc9        111.402 
fix1        180.0
fix2        -60.0
fix3         60.0
clxx2         1.0
cclxx3      109.0 
rot         0.0 36 10.0