WebMO Job Summary
262294: C2H2O2 glyoxal C2h, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method
B3LYP
Stoichiometry
C
2
H
2
O
2
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
None
Loop
Cycle
Quote
The lyf so short, the craft so long to lerne. -- Chaucer