WebMO Job Summary

514253: C6H12O2 n-butyl acetate, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C6H12O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -386.334700106 Hartree
Dipole Moment 2.0314 Debye
Server batch (527293)
CPU time 51836 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.9916284 0.23321562012
b 0.7069329 0.02358074332
c 0.6550577 0.02185037290

Coordinate Scan

Coordinate Energy  
0.000000 -386.334699  
3.599981 -386.334627  
7.200018 -386.33441  
10.799977 -386.334048  
14.399976 -386.333545  
17.999957 -386.332906  
21.600022 -386.33214  
25.199944 -386.331257  
28.799953 -386.330274  
32.399921 -386.32921  
35.999927 -386.328096  
39.599916 -386.326962  
43.199913 -386.325811  
46.799914 -386.324643  
50.399914 -386.323465  
53.999921 -386.322292  
57.599926 -386.321142  
61.199924 -386.320031  
64.799936 -386.318979  
68.399943 -386.318001  
71.999951 -386.317113  
75.599958 -386.316327  
79.199967 -386.315653  
82.799969 -386.315095  
86.400049 -386.314653  
90.000018 -386.314326  
93.600015 -386.314106  
97.200018 -386.313985  
100.800037 -386.313956  
104.400010 -386.314014  
108.000029 -386.314157  
111.600043 -386.314401  
115.200044 -386.31477  
118.800041 -386.315261  
122.400051 -386.315839  
126.000014 -386.316471  
129.600015 -386.317131  
133.200065 -386.3178  
136.800016 -386.318463  
140.400016 -386.319108  
144.000016 -386.319722  
147.600016 -386.320297  
151.200017 -386.320825  
154.800017 -386.3213  
158.400017 -386.321716  
162.000016 -386.322071  
165.600015 -386.32236  
169.200034 -386.322583  
172.800083 -386.322741  
176.400002 -386.322833  
-179.999977 -386.322864  
-176.399978 -386.322833  
-172.800004 -386.32274  
-169.200022 -386.322583  
-165.600044 -386.322359  
-162.000015 -386.32207  
-158.400019 -386.321717  
-154.800022 -386.321301  
-151.200027 -386.320826  
-147.600031 -386.320298  
-144.000031 -386.319723  
-140.400030 -386.319108  
-136.800036 -386.318463  
-133.200036 -386.317799  
-129.600034 -386.31713  
-126.000050 -386.31647  
-122.400053 -386.315838  
-118.800039 -386.31526  
-115.200052 -386.31477  
-111.600037 -386.3144  
-108.000012 -386.314156  
-104.400008 -386.314013  
-100.800031 -386.313956  
-97.200012 -386.313985  
-93.600025 -386.314107  
-90.000031 -386.314327  
-86.399988 -386.314655  
-82.800012 -386.315096  
-79.200028 -386.315654  
-75.599953 -386.316328  
-71.999933 -386.317113  
-68.399930 -386.318001  
-64.799927 -386.31898  
-61.199927 -386.320033  
-57.599929 -386.321143  
-53.999921 -386.322294  
-50.399918 -386.323466  
-46.799916 -386.324644  
-43.199963 -386.325812  
-39.599946 -386.326962  
-35.999921 -386.328095  
-32.399950 -386.329209  
-28.799927 -386.330274  
-25.199938 -386.331258  
-21.600064 -386.33214  
-17.999955 -386.332907  
-14.400017 -386.333545  
-10.799963 -386.334048  
-7.199981 -386.33441  
-3.600003 -386.334627  
0.000010 -386.3347  
Animation speed  
Loop  

Quote

IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON