WebMO Job Summary

409828: C8H7OBr 3'-bromoacetphenone, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry C8H7BrO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.5496559 Hartree
Dipole Moment 4.0284 Debye
Server class (411397)
CPU time 113261 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0529888 0.06848033515
b 0.4690326 0.01564524348
c 0.3827095 0.01276581481

Partial Charges

Atom Symbol Charge
1 O -0.456419  
2 C 0.413575  
3 C 0.812937  
4 C -0.149361  
5 C 0.484255  
6 C -0.407886  
7 C -0.235448  
8 C -0.802539  
9 H 0.099546  
10 H 0.094796  
11 H 0.121078  
12 Br -0.050246  
13 H 0.157389  
14 C -0.518261  
15 H 0.153814  
16 H 0.141435  
17 H 0.141336  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -2958.549655  
5.999996 -2958.549588  
12.000071 -2958.549382  
18.000109 -2958.549035  
24.000006 -2958.548546  
30.000020 -2958.547919  
36.000022 -2958.547172  
42.000035 -2958.546338  
48.000022 -2958.545462  
53.999972 -2958.544576  
59.999999 -2958.543704  
66.000131 -2958.542884  
72.000045 -2958.542163  
78.000226 -2958.541595  
84.000156 -2958.541236  
90.000124 -2958.541134  
96.000212 -2958.54131  
102.000145 -2958.54175  
108.000140 -2958.542403  
113.999920 -2958.543202  
119.999868 -2958.544077  
126.000026 -2958.544971  
131.999994 -2958.545849  
137.999958 -2958.546696  
143.999988 -2958.547491  
149.999913 -2958.548196  
155.999941 -2958.548781  
161.999890 -2958.549235  
167.999867 -2958.549555  
173.999939 -2958.549744  
-179.999903 -2958.549807  
-173.999884 -2958.549744  
-167.999866 -2958.549556  
-161.999887 -2958.549237  
-155.999789 -2958.548784  
-149.999975 -2958.548199  
-143.999959 -2958.547493  
-137.999933 -2958.546696  
-131.999920 -2958.545849  
-125.999976 -2958.544972  
-119.999988 -2958.544077  
-113.999933 -2958.543201  
-107.999953 -2958.542401  
-101.999946 -2958.541748  
-95.999829 -2958.54131  
-89.999857 -2958.541134  
-83.999902 -2958.541236  
-77.999929 -2958.541593  
-71.999982 -2958.542161  
-66.000089 -2958.542883  
-60.000091 -2958.543706  
-53.999982 -2958.544578  
-48.000013 -2958.545464  
-42.000154 -2958.546339  
-36.000167 -2958.547171  
-30.000125 -2958.547919  
-24.000051 -2958.548548  
-18.000119 -2958.549038  
-12.000137 -2958.549384  
-6.000123 -2958.549589  
0.000051 -2958.549656  
Animation speed  
Loop  

Quote

TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE.