WebMO Job Summary
61827: C2H4O2 acetic acid, Coordinate Scan - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity
Method
B3LYP
Stoichiometry
C
2
H
4
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-229.081786692 Hartree
Dipole Moment
1.5788 Debye
Server
class (62619)
CPU time
1444.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.2770221
0.37616096733
b
9.4087682
0.31384272516
c
5.2978974
0.17671883527
Partial Charges
Atom
Symbol
Charge
1
O
-0.450737
2
C
0.555793
3
O
-0.556212
4
H
0.408382
5
C
-0.515296
6
H
0.186213
7
H
0.185936
8
H
0.185921
Coordinate Scan
Coordinate
Energy (au)
0.000000
-229.081787
5.999971
-229.081568
11.999972
-229.080921
17.999971
-229.079871
23.999971
-229.07846
30.000078
-229.076746
35.999935
-229.074796
42.000002
-229.072685
47.999919
-229.07049
53.999927
-229.068296
59.999958
-229.066183
65.999982
-229.064235
72.000162
-229.062527
78.000070
-229.061128
84.000130
-229.060094
90.000110
-229.059459
96.000063
-229.059239
102.000064
-229.059421
108.000061
-229.059972
114.000134
-229.060838
120.000116
-229.061954
126.000030
-229.063245
132.000024
-229.064635
138.000023
-229.06605
144.000023
-229.067422
150.000024
-229.068687
156.000057
-229.069793
162.000051
-229.070697
168.000099
-229.071365
174.000087
-229.071775
-179.999931
-229.071913
-173.999872
-229.071775
-167.999919
-229.071365
-161.999901
-229.070697
-155.999998
-229.069793
-150.000081
-229.068687
-144.000058
-229.067421
-138.000082
-229.06605
-132.000104
-229.064634
-126.000129
-229.063244
-120.000026
-229.061954
-114.000030
-229.060838
-108.000053
-229.059972
-102.000054
-229.059421
-96.000036
-229.059239
-90.000043
-229.059459
-84.000061
-229.060094
-78.000042
-229.061129
-72.000107
-229.062527
-66.000104
-229.064235
-60.000094
-229.066183
-54.000080
-229.068295
-48.000172
-229.07049
-42.000133
-229.072684
-36.000096
-229.074796
-30.000170
-229.076746
-24.000038
-229.07846
-17.999921
-229.079871
-12.000007
-229.080921
-5.999989
-229.081568
0.000059
-229.081787
Animation speed
Loop
None
Loop
Cycle
Quote
AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1.