WebMO Job Summary
672880: C11H12O2 UW Bootcamp hydrocinnamic acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
11
H
14
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-578.246982919 Hartree
ZPE
0.227108 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-578.007666 Hartree
Enthalpy
-578.006722 Hartree
Free Energy
-578.060611 Hartree
C
v
45.454 cal/mol-K
Entropy
113.419 cal/mol-K
Dipole Moment
1.8213 Debye
Server
batch (686217)
CPU time
22743.9 sec
Geometry Sequence Energies
Step
Energy
0
-578.206832341
1
-578.240154018
2
-578.245297371
3
-578.246924526
4
-578.246994535
5
-578.246982919
6
-578.246982919
7
-578.246982919
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.72052
0.09074677923
b
0.26870
0.00896286724
c
0.24602
0.00820634387
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-18.4099
0.0018
2
A"
17.1679
0.5935
3
A"
54.4850
0.2684
4
A'
67.4982
0.6945
5
A"
69.1658
0.3284
6
A"
144.5596
2.7656
7
A'
176.5687
2.0379
8
A"
206.2891
4.7228
9
A'
217.2753
1.8794
10
A"
260.7623
1.3199
11
A'
310.3190
10.5912
12
A'
382.7900
4.7283
13
A"
413.8684
0.0094
14
A"
474.8788
9.1696
15
A'
489.6403
3.1711
16
A'
568.2835
4.7945
17
A"
595.7222
2.5244
18
A'
637.6862
0.0950
19
A"
711.3865
27.1845
20
A'
718.2038
2.4472
21
A"
722.8647
28.1568
22
A"
799.1032
27.4078
23
A"
814.0481
0.0391
24
A'
820.5338
2.8814
25
A"
852.5246
0.0174
26
A'
881.7174
7.8851
27
A"
914.6311
2.7840
28
A'
949.5173
5.3583
29
A"
975.7396
0.0043
30
A"
994.0602
0.0702
31
A'
1019.6155
0.5830
32
A'
1034.1350
42.2988
33
A"
1051.8920
0.0215
34
A'
1052.3395
0.4212
35
A'
1070.7238
16.7114
36
A'
1112.9696
16.4980
37
A'
1135.9187
9.5888
38
A"
1178.2131
3.2545
39
A'
1182.9092
4.3181
40
A'
1188.2626
492.1791
41
A"
1202.6119
0.9223
42
A'
1208.6427
0.4328
43
A'
1211.5138
8.8848
44
A'
1294.1846
85.8069
45
A"
1296.6931
1.0044
46
A"
1324.0373
0.0886
47
A'
1342.0794
29.9798
48
A'
1363.5532
23.4533
49
A'
1396.2230
3.7064
50
A'
1412.0940
50.7513
51
A'
1427.3403
4.7961
52
A'
1469.1881
10.1951
53
A'
1482.6552
17.3208
54
A'
1487.4265
10.0130
55
A"
1487.4743
7.3328
56
A'
1498.6976
3.3426
57
A'
1518.2855
6.7599
58
A'
1534.5126
13.6801
59
A'
1621.1359
2.2594
60
A'
1644.3771
11.7028
61
A'
1779.0362
230.5072
62
A'
3029.5419
1.4880
63
A'
3035.6445
18.0712
64
A'
3038.4259
12.8603
65
A"
3049.1011
0.8839
66
A'
3051.2181
15.8441
67
A"
3072.2582
12.7465
68
A"
3083.7923
1.4576
69
A'
3099.9925
25.0201
70
A"
3111.3727
36.6690
71
A'
3149.5416
6.7420
72
A'
3160.0828
0.1163
73
A'
3169.8325
16.8063
74
A'
3180.5515
30.8209
75
A'
3187.6750
8.7138
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE')