WebMO Job Summary
124479: 1. trans-cinnamic acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-498.384309048 Hartree
ZPE
0.148395 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-498.226452 Hartree
Enthalpy
-498.225508 Hartree
Free Energy
-498.272030 Hartree
C
v
35.516 cal/mol-K
Entropy
97.914 cal/mol-K
Dipole Moment
2.6499 Debye
Server
batch (126918)
CPU time
8078 sec
Geometry Sequence Energies
Step
Energy
0
-498.384017876
1
-498.384297581
2
-498.384308459
3
-498.384309048
4
-498.384309048
5
-498.384309048
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.70303
0.12351978514
b
0.47346
0.01579292565
c
0.41979
0.01400268715
Partial Charges
Atom
Symbol
Charge
1
C
-0.214692
2
C
-0.035089
3
C
-0.394780
4
C
-0.389516
5
C
1.215326
6
C
-0.126742
7
H
0.094078
8
C
-0.212016
9
C
-0.499103
10
C
0.605573
11
O
-0.411521
12
H
0.297450
13
O
-0.509828
14
H
0.093920
15
H
0.131175
16
H
0.086118
17
H
0.089285
18
H
0.090414
19
H
0.089949
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
32.9608
0.9574
2
A"
86.2804
0.0061
3
A'
103.8287
0.2340
4
A"
134.2488
0.8803
5
A'
238.9460
1.1555
6
A"
276.3471
0.1128
7
A'
328.6270
1.3159
8
A"
409.3132
0.0005
9
A"
488.8100
0.6817
10
A'
522.0695
7.7777
11
A'
575.0726
58.0391
12
A"
587.6454
100.6534
13
A'
635.6865
0.0086
14
A'
667.2904
9.7920
15
A"
696.1974
47.4230
16
A"
731.1404
0.7813
17
A"
785.3206
54.3805
18
A"
849.1449
0.8126
19
A'
850.7752
3.1538
20
A"
893.9896
14.8955
21
A"
934.2698
0.0435
22
A'
964.0661
14.1550
23
A"
980.1249
0.0141
24
A"
998.7842
1.2358
25
A'
1019.5949
3.1813
26
A"
1024.7398
27.9011
27
A'
1049.0684
1.2450
28
A'
1104.3308
23.7539
29
A'
1134.5144
558.1822
30
A'
1186.1409
0.7558
31
A'
1206.3667
8.4670
32
A'
1228.8815
13.3604
33
A'
1280.3515
9.8143
34
A'
1320.4871
2.5308
35
A'
1349.1566
8.7733
36
A'
1367.4557
6.0243
37
A'
1383.2628
137.4122
38
A'
1485.9206
18.7669
39
A'
1532.3320
7.6227
40
A'
1613.8684
13.7383
41
A'
1638.2726
19.6569
42
A'
1677.3260
306.2005
43
A'
1773.7596
327.7379
44
A'
3148.0323
0.3030
45
A'
3162.9538
2.5885
46
A'
3168.3993
0.0479
47
A'
3177.0397
9.8804
48
A'
3184.9725
17.4686
49
A'
3191.6997
7.4573
50
A'
3196.7630
8.9470
51
A'
3761.1414
110.0364
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON