WebMO Job Summary

262294: C2H2O2 glyoxal C2h, 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 C2H2O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -227.892026204 Hartree
Dipole Moment 3.5606 Debye
Server class (263239)
CPU time 8152.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 26.9824298 0.90003697825
b 6.1525736 0.20522776460
c 5.0101514 0.16712066185

Partial Charges

Atom Symbol Charge
1 O -0.293468  
2 C 0.194972  
3 C 0.194987  
4 O -0.293475  
5 H 0.098491  
6 H 0.098492  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -227.892026  
3.599997 -227.892022  
7.200011 -227.892009  
10.799954 -227.891986  
14.399943 -227.891953  
17.999933 -227.891909  
21.599923 -227.891853  
25.199913 -227.891783  
28.799976 -227.891699  
32.399973 -227.8916  
35.999971 -227.891487  
39.599969 -227.891361  
43.199967 -227.891222  
46.799965 -227.891074  
50.399963 -227.890919  
53.999962 -227.890762  
57.599986 -227.890607  
61.199979 -227.89046  
64.799982 -227.890329  
68.399984 -227.890221  
71.999992 -227.890146  
75.599992 -227.890112  
79.199992 -227.890133  
82.800016 -227.890217  
86.400023 -227.890375  
90.000034 -227.890613  
93.600027 -227.890929  
97.200026 -227.891322  
100.800040 -227.891778  
104.400044 -227.892285  
108.000045 -227.892827  
111.600044 -227.89339  
115.200042 -227.893959  
118.800039 -227.894524  
122.400035 -227.895075  
126.000032 -227.895605  
129.600028 -227.896109  
133.200025 -227.896583  
136.800022 -227.897026  
140.400019 -227.897434  
144.000066 -227.897807  
147.600057 -227.898145  
151.200049 -227.898447  
154.800041 -227.898712  
158.400033 -227.898942  
162.000027 -227.899136  
165.600020 -227.899294  
169.200055 -227.899417  
172.800031 -227.899505  
176.400008 -227.899558  
-179.999986 -227.899575  
-176.400036 -227.899558  
-172.800058 -227.899505  
-169.200020 -227.899417  
-165.600026 -227.899294  
-162.000031 -227.899136  
-158.400037 -227.898942  
-154.800044 -227.898712  
-151.200050 -227.898447  
-147.600057 -227.898145  
-144.000065 -227.897807  
-140.400073 -227.897434  
-136.800021 -227.897026  
-133.200023 -227.896583  
-129.600026 -227.896109  
-126.000028 -227.895605  
-122.400031 -227.895074  
-118.800034 -227.894524  
-115.200027 -227.893959  
-111.599975 -227.89339  
-108.000029 -227.892827  
-104.400021 -227.892285  
-100.800027 -227.891778  
-97.200036 -227.891322  
-93.600020 -227.89093  
-90.000021 -227.890612  
-86.400025 -227.890375  
-82.800009 -227.890217  
-79.200006 -227.890132  
-75.599984 -227.890112  
-71.999992 -227.890146  
-68.399996 -227.890221  
-64.799996 -227.890329  
-61.199995 -227.890461  
-57.599964 -227.890607  
-53.999964 -227.890762  
-50.399966 -227.890919  
-46.799969 -227.891074  
-43.199971 -227.891222  
-39.599974 -227.891361  
-35.999907 -227.891487  
-32.399918 -227.8916  
-28.799929 -227.891699  
-25.199940 -227.891783  
-21.599951 -227.891853  
-17.999961 -227.891909  
-14.399972 -227.891953  
-10.799983 -227.891986  
-7.199993 -227.892009  
-3.600004 -227.892022  
-0.000015 -227.892026  
Animation speed  
Loop  

Quote

The lyf so short, the craft so long to lerne. -- Chaucer