WebMO Job Summary
388471: C8H6O3 piperonal conformer 3, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ
Method
B3LYP
Stoichiometry
C
8
H
6
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-534.251263544 Hartree
ZPE
0.123942 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-534.119268 Hartree
Enthalpy
-534.118324 Hartree
Free Energy
-534.160936 Hartree
C
v
30.693 cal/mol-K
Entropy
89.685 cal/mol-K
Dipole Moment
3.4382 Debye
Server
class (390050)
CPU time
5048.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-534.251263549
1
-534.251260794
2
-534.251263554
3
-534.251263544
4
-534.251263544
5
-534.251263544
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.10828
0.10368106058
b
0.71035
0.02369472550
c
0.59468
0.01983638961
Partial Charges
Atom
Symbol
Charge
1
O
-0.293125
2
C
0.009874
3
C
0.540069
4
C
-0.416556
5
C
0.377056
6
C
0.559768
7
C
-0.302170
8
C
-0.392832
9
H
0.094549
10
H
0.103751
11
O
-0.468570
12
C
0.180713
13
O
-0.460750
14
H
0.122652
15
H
0.131089
16
H
0.107923
17
H
0.106559
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-184.0756
9.9813
2
A
82.7821
4.4747
3
A
115.2729
8.1577
4
A
200.6081
0.4473
5
A
227.9318
1.0100
6
A
281.3053
1.1721
7
A
378.7585
0.9164
8
A
416.5450
5.1937
9
A
440.9313
3.2293
10
A
536.7392
14.3492
11
A
600.5061
1.1686
12
A
681.4683
18.3494
13
A
731.7990
5.0687
14
A
742.0279
0.1870
15
A
782.3902
44.6328
16
A
821.2431
10.9250
17
A
837.8150
9.0160
18
A
882.0720
17.5613
19
A
929.8195
4.7626
20
A
943.9138
7.2266
21
A
947.6202
52.1611
22
A
995.2876
0.1157
23
A
1059.3146
116.8916
24
A
1113.4184
30.5788
25
A
1139.7605
9.9105
26
A
1144.6731
1.2312
27
A
1203.4024
1.4040
28
A
1218.4909
5.8280
29
A
1270.6283
322.8251
30
A
1299.1493
13.8919
31
A
1368.1141
34.8147
32
A
1407.7889
30.3241
33
A
1427.3729
3.1247
34
A
1463.5833
91.6674
35
A
1522.7939
151.6692
36
A
1542.4260
9.0894
37
A
1640.0034
7.6652
38
A
1656.0637
4.3744
39
A
1785.4387
228.6339
40
A
2875.1939
107.9512
41
A
3012.1166
105.7807
42
A
3107.2861
29.1667
43
A
3176.8828
2.8519
44
A
3191.9479
1.2504
45
A
3201.6008
2.2411
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN