WebMO Job Summary

484850: C8H8O 2-methyl-benzaldehde, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Stoichiometry C8H8O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -384.888503032 Hartree
Dipole Moment 3.3354 Debye
Server batch (497876)
CPU time 37643.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.4763194 0.08260112401
b 1.5568636 0.05193137981
c 0.9615996 0.03207551005

Coordinate Scan

Coordinate Energy  
-174.000092 -384.890162  
-168.000060 -384.88981  
-162.000089 -384.889227  
-156.000052 -384.888423  
-150.000060 -384.887408  
-144.000085 -384.886201  
-138.000136 -384.884825  
-132.000131 -384.883319  
-126.000157 -384.881737  
-120.000156 -384.880148  
-114.000167 -384.878633  
-108.000154 -384.877286  
-102.000109 -384.87622  
-96.000043 -384.875545  
-90.000020 -384.875324  
-83.999959 -384.875553  
-77.999927 -384.876172  
-71.999900 -384.877099  
-65.999947 -384.878251  
-59.999915 -384.879553  
-53.999915 -384.880931  
-47.999930 -384.882318  
-41.999922 -384.88365  
-35.999904 -384.884877  
-29.999953 -384.885958  
-23.999976 -384.886864  
-17.999991 -384.887578  
-12.000018 -384.888091  
-6.000003 -384.8884  
-0.000048 -384.888503  
0.000000 -384.888504  
5.999967 -384.888401  
11.999919 -384.888092  
17.999900 -384.887579  
23.999903 -384.886864  
29.999881 -384.885958  
35.999941 -384.884877  
41.999935 -384.883651  
47.999888 -384.882318  
53.999900 -384.880931  
59.999934 -384.879553  
65.999913 -384.878252  
71.999888 -384.8771  
77.999925 -384.876173  
83.999983 -384.875554  
90.000089 -384.875325  
96.000088 -384.875546  
102.000201 -384.876221  
108.000113 -384.877287  
114.000106 -384.878634  
120.000086 -384.880149  
126.000129 -384.881737  
132.000126 -384.88332  
138.000118 -384.884825  
144.000046 -384.886201  
150.000121 -384.887409  
156.000064 -384.888423  
162.000048 -384.889228  
168.000047 -384.88981  
174.000001 -384.890162  
179.999982 -384.89028  
Animation speed  
Loop  

Quote

THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.