WebMO Job Summary

726568: C4H9Br 1-bromo-2-methylpropane (100 steps), Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C4H9Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2732.04111011 Hartree
Dipole Moment 2.3030 Debye
Server batch (740858)
CPU time 91551.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.8089175 0.22712104052
b 1.4627770 0.04879298865
c 1.2996164 0.04335053686

Coordinate Scan

Coordinate Energy  
0.000080 -2732.041109  
3.600133 -2732.041255  
7.200160 -2732.041532  
10.800119 -2732.041929  
14.400142 -2732.042434  
18.000130 -2732.043026  
21.600135 -2732.043688  
25.200191 -2732.044399  
28.800170 -2732.04514  
32.400169 -2732.045888  
36.000150 -2732.046626  
39.600284 -2732.047335  
43.200144 -2732.047997  
46.800200 -2732.048594  
50.400212 -2732.049114  
54.000231 -2732.049541  
57.600259 -2732.049864  
61.200241 -2732.050075  
64.800264 -2732.050166  
68.400217 -2732.050135  
72.000224 -2732.049982  
75.600189 -2732.049716  
79.199841 -2732.049349  
82.799917 -2732.048898  
86.399840 -2732.048383  
89.999900 -2732.047829  
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100.799847 -2732.046194  
104.400104 -2732.045742  
107.999995 -2732.045376  
111.600157 -2732.045112  
115.200148 -2732.044961  
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122.400138 -2732.045024  
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136.800131 -2732.04643  
140.400177 -2732.046957  
144.000162 -2732.04751  
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151.200122 -2732.048593  
154.800166 -2732.049075  
158.400005 -2732.049488  
161.999899 -2732.049814  
165.599883 -2732.05004  
169.199838 -2732.050154  
172.799854 -2732.050152  
176.399825 -2732.050031  
179.999857 -2732.049793  
-176.400143 -2732.049444  
-172.800139 -2732.048989  
-169.200162 -2732.048439  
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-162.000133 -2732.047101  
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-144.000143 -2732.04326  
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-136.799760 -2732.042031  
-133.199820 -2732.041582  
-129.599781 -2732.04127  
-125.999756 -2732.04111  
-122.399836 -2732.041108  
-118.799748 -2732.041265  
-115.199724 -2732.041576  
-111.599802 -2732.04203  
-107.999751 -2732.042609  
-104.399776 -2732.043289  
-100.799778 -2732.044042  
-97.199853 -2732.044839  
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-89.999862 -2732.046447  
-86.399817 -2732.047203  
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-79.199825 -2732.048494  
-75.599865 -2732.048989  
-71.999870 -2732.049362  
-68.399835 -2732.0496  
-64.800136 -2732.049697  
-61.200149 -2732.049648  
-57.600183 -2732.049457  
-54.000164 -2732.049132  
-50.400156 -2732.048683  
-46.800154 -2732.048125  
-43.200140 -2732.047477  
-39.600203 -2732.046762  
-36.000204 -2732.046002  
-32.400165 -2732.045223  
-28.800162 -2732.04445  
-25.200182 -2732.043708  
-21.600191 -2732.04302  
-18.000177 -2732.04241  
-14.400143 -2732.041898  
-10.800135 -2732.041502  
-7.200117 -2732.041235  
-3.599814 -2732.041103  
-0.000001 -2732.04111  
Animation speed  
Loop  

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