WebMO Job Summary
387979: C8H6O3 piperonal, 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
8
H
6
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-534.268013621 Hartree
Dipole Moment
4.2650 Debye
Server
class (389558)
CPU time
50547.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.8832335
0.09617431737
b
0.7501335
0.02502176022
c
0.5978189
0.01994109205
Partial Charges
Atom
Symbol
Charge
1
O
-0.413984
2
C
0.160929
3
C
0.568050
4
C
-0.235440
5
C
0.257929
6
C
0.602736
7
C
-0.321337
8
C
-0.556939
9
H
0.094788
10
H
0.103067
11
O
-0.467028
12
C
0.196411
13
O
-0.463523
14
H
0.129248
15
H
0.133221
16
H
0.133494
17
H
0.078378
Coordinate Scan
Coordinate
Energy (au)
0.000000
-534.268014
8.999959
-534.267703
17.999917
-534.266763
26.999848
-534.26523
35.999805
-534.263207
44.999829
-534.260781
53.999830
-534.258168
62.999800
-534.255617
71.999858
-534.253422
80.999915
-534.251895
90.000055
-534.251331
99.000125
-534.251887
108.000150
-534.253443
117.000201
-534.255653
126.000062
-534.258127
135.000061
-534.260555
144.000048
-534.262722
153.000093
-534.264496
162.000062
-534.265801
171.000090
-534.266597
-179.999966
-534.266862
-171.000103
-534.26659
-162.000090
-534.265786
-153.000144
-534.26447
-144.000109
-534.262682
-135.000176
-534.260499
-126.000192
-534.258055
-117.000111
-534.25557
-108.000218
-534.253357
-99.000130
-534.251808
-89.999836
-534.251264
-80.999851
-534.251833
-71.999775
-534.253357
-62.999855
-534.255547
-53.999852
-534.258093
-44.999927
-534.260706
-35.999872
-534.263138
-26.999899
-534.265195
-17.999907
-534.266722
-8.999943
-534.267682
-0.000029
-534.268014
Animation speed
Loop
None
Loop
Cycle
Quote
You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi