WebMO Job Summary
672878: C11H12O2 UW Bootcamp syn-ethyl trans-cinnamate, 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
11
H
12
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-577.025674068 Hartree
ZPE
0.204166 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-576.809050 Hartree
Enthalpy
-576.808106 Hartree
Free Energy
-576.862262 Hartree
C
v
45.620 cal/mol-K
Entropy
113.982 cal/mol-K
Dipole Moment
2.1051 Debye
Server
batch (686215)
CPU time
20819.9 sec
Geometry Sequence Energies
Step
Energy
0
-576.978768262
1
-577.015928800
2
-577.024572813
3
-577.025625513
4
-577.025671681
5
-577.025674068
6
-577.025674068
7
-577.025674068
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.82269
0.09415480359
b
0.27298
0.00910563267
c
0.24968
0.00832842833
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
23.3609
0.6904
2
A"
61.3799
0.2185
3
A'
67.4925
0.4747
4
A"
69.0848
0.4792
5
A"
100.9054
1.0407
6
A'
179.7861
2.5605
7
A"
185.3923
1.0910
8
A'
233.4918
0.3085
9
A"
262.3989
0.1060
10
A"
283.8056
1.7878
11
A'
317.5141
11.2330
12
A'
387.0577
4.6530
13
A"
411.5057
0.0266
14
A"
497.8584
10.7515
15
A'
514.7283
3.0175
16
A'
585.6223
19.3332
17
A'
636.0141
0.1367
18
A"
696.0907
26.8265
19
A"
723.4459
16.3884
20
A'
750.2438
1.7977
21
A"
784.5734
39.0296
22
A"
813.0601
0.0378
23
A'
847.6877
4.5081
24
A"
848.4565
0.4124
25
A"
895.2180
11.8236
26
A'
897.9138
7.2396
27
A"
933.8183
0.0774
28
A"
979.1347
0.0031
29
A'
990.1512
3.8409
30
A"
997.6589
1.2172
31
A'
1019.4247
1.1291
32
A"
1024.3725
28.8740
33
A'
1047.1422
33.6031
34
A'
1052.8526
37.4780
35
A'
1103.8879
8.7806
36
A'
1135.8040
5.6144
37
A"
1178.0768
3.1794
38
A'
1183.7277
583.4553
39
A'
1185.6506
157.2161
40
A'
1205.7535
16.1791
41
A'
1227.5968
26.7432
42
A"
1295.9044
0.8896
43
A'
1308.7326
87.6960
44
A'
1341.4494
120.5466
45
A'
1349.3277
66.1737
46
A'
1369.2181
24.8165
47
A'
1399.9158
11.8855
48
A'
1425.1889
4.4551
49
A'
1485.1259
17.2151
50
A"
1487.4000
7.1142
51
A'
1498.4767
2.8845
52
A'
1517.4587
6.8061
53
A'
1532.1715
9.4418
54
A'
1613.6959
11.9783
55
A'
1638.3317
10.7736
56
A'
1677.8861
263.4661
57
A'
1752.2193
228.0525
58
A'
3034.9553
21.6125
59
A'
3048.9593
15.2373
60
A"
3081.2048
1.8985
61
A'
3099.3168
26.5234
62
A"
3109.7600
36.8418
63
A'
3146.2052
0.3751
64
A'
3160.9102
3.0896
65
A'
3166.2647
0.0101
66
A'
3175.0518
10.7029
67
A'
3182.4682
16.7885
68
A'
3189.1755
7.0544
69
A'
3192.4981
12.9876
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FESTINA LENTE! - IMPERATOR AUGUSTUS