WebMO Job Summary
199699: C13H16O2 trans product, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
13
H
16
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-655.671587275 Hartree
ZPE
0.260694 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-655.395694 Hartree
Enthalpy
-655.394750 Hartree
Free Energy
-655.456651 Hartree
C
v
55.344 cal/mol-K
Entropy
130.283 cal/mol-K
Dipole Moment
1.7090 Debye
Server
class (200749)
CPU time
20658.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-655.634662392
1
-655.665878439
2
-655.670100990
3
-655.670843360
4
-655.671361800
5
-655.671438920
6
-655.671569539
7
-655.671586372
8
-655.671586966
9
-655.671587135
10
-655.671587201
11
-655.671587252
12
-655.671587275
13
-655.671587275
14
-655.671587275
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.30192
0.07678378620
b
0.15326
0.00511220332
c
0.14670
0.00489338528
Partial Charges
Atom
Symbol
Charge
1
C
-0.691776
2
C
0.992972
3
C
-0.287477
4
C
-0.162248
5
C
-0.034629
6
C
-0.191431
7
C
-0.267315
8
H
0.080160
9
H
0.084025
10
H
0.082733
11
H
0.084171
12
H
0.079805
13
C
-0.411904
14
C
0.252413
15
C
-0.163903
16
C
0.458641
17
O
-0.475670
18
O
-0.428674
19
C
0.162945
20
C
-0.487553
21
H
0.123388
22
H
0.123206
23
H
0.126689
24
H
0.127973
25
H
0.128127
26
H
0.089371
27
H
0.122373
28
H
0.131084
29
H
0.107307
30
H
0.123245
31
H
0.121953
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
18.9188
0.4271
2
A
27.4430
0.1663
3
A
44.4455
0.0047
4
A
50.0963
0.1875
5
A
69.6199
0.8806
6
A
94.7623
0.6301
7
A
109.6580
1.3460
8
A
135.6818
1.8233
9
A
194.3126
2.0171
10
A
224.6595
1.0208
11
A
249.4577
3.6267
12
A
269.1569
1.8440
13
A
323.0729
2.1246
14
A
346.5894
0.2303
15
A
371.9923
5.9398
16
A
408.8025
7.0566
17
A
414.7684
0.1926
18
A
472.4211
1.5755
19
A
515.6975
12.1522
20
A
601.6372
5.3736
21
A
638.4020
0.0079
22
A
712.8662
44.9047
23
A
722.2382
12.2014
24
A
744.0343
11.0157
25
A
767.3207
11.9959
26
A
784.6072
5.0765
27
A
812.5385
0.9382
28
A
829.8235
2.3843
29
A
853.7685
0.0325
30
A
877.6672
5.5157
31
A
887.9092
6.5969
32
A
921.9821
2.1077
33
A
957.0405
4.6077
34
A
976.2481
0.0017
35
A
995.1883
6.2814
36
A
998.1519
11.1843
37
A
1009.4814
7.0413
38
A
1021.3951
0.1818
39
A
1032.1614
17.9271
40
A
1050.4046
16.0141
41
A
1050.7279
54.3736
42
A
1077.6169
47.8396
43
A
1114.8166
36.2490
44
A
1135.8920
5.7708
45
A
1164.7659
178.2941
46
A
1178.1168
3.1894
47
A
1183.0374
6.9040
48
A
1204.4974
1.4896
49
A
1211.2484
366.3355
50
A
1223.3566
0.2030
51
A
1278.9007
48.1470
52
A
1296.0462
27.8765
53
A
1296.2777
3.9175
54
A
1330.8378
2.0456
55
A
1337.0010
18.5571
56
A
1346.5795
121.7683
57
A
1367.9171
4.1583
58
A
1369.9477
24.7903
59
A
1400.6967
12.2739
60
A
1425.6960
4.4464
61
A
1480.9104
4.4778
62
A
1487.4176
7.1117
63
A
1488.5627
4.7010
64
A
1498.5136
2.8819
65
A
1500.9380
6.3397
66
A
1517.5051
6.5271
67
A
1531.9248
12.1471
68
A
1622.0588
1.0373
69
A
1642.7040
10.2055
70
A
1699.8704
169.0154
71
A
1758.1212
212.6206
72
A
3007.5859
6.7710
73
A
3028.4808
24.4393
74
A
3035.1606
20.4462
75
A
3049.8016
14.7304
76
A
3053.4926
5.7366
77
A
3074.1278
21.7770
78
A
3081.9932
1.7390
79
A
3099.3644
26.0267
80
A
3110.2514
36.5865
81
A
3135.1910
2.7432
82
A
3149.7497
9.5646
83
A
3151.1122
5.9903
84
A
3165.0969
3.7672
85
A
3171.4947
5.5151
86
A
3173.7130
28.0642
87
A
3185.8181
16.4354
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN