WebMO Job Summary
672936: C17H14O UW-Bootcamp cis,cis-dibenzylacetone, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
17
H
14
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-731.635981153 Hartree
ZPE
0.258094 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-731.362793 Hartree
Enthalpy
-731.361849 Hartree
Free Energy
-731.423973 Hartree
C
v
58.359 cal/mol-K
Entropy
130.751 cal/mol-K
Dipole Moment
1.1527 Debye
Server
batch (686273)
CPU time
24636.1 sec
Geometry Sequence Energies
Step
Energy
0
-731.635981153
1
-731.635981153
2
-731.635981153
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.11628
0.03723509282
b
0.15963
0.00532468365
c
0.13966
0.00465855615
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
8.8502
1.1966
2
A2
17.3566
0.0000
3
A2
30.2249
0.0000
4
B1
55.6604
3.6779
5
A1
59.5859
0.0744
6
B1
150.3538
2.7039
7
B2
150.4887
1.7026
8
A2
179.3598
0.0000
9
A1
216.5426
0.8508
10
A1
232.9257
0.2735
11
B2
282.3400
7.4755
12
B1
331.6891
0.3638
13
A2
393.0246
0.0000
14
B1
415.6002
0.0838
15
A2
419.3298
0.0000
16
B2
445.9641
29.4388
17
B1
481.3196
20.4368
18
A2
523.5809
0.0000
19
A1
550.5050
4.7948
20
B2
555.7492
1.3232
21
A1
632.8283
0.5774
22
B2
638.4391
0.8317
23
A1
678.6637
0.4468
24
B1
689.6978
10.2616
25
A2
700.8873
0.0000
26
B1
711.6607
82.7561
27
A2
729.6023
0.0000
28
B2
748.5291
4.6092
29
A1
790.1330
0.3187
30
B1
794.4332
32.7898
31
A2
812.0828
0.0000
32
B1
858.6902
22.0694
33
A2
859.5040
0.0000
34
B1
865.1586
39.9529
35
B2
867.2161
19.2786
36
A2
949.5959
0.0000
37
B1
950.9895
10.2903
38
A1
956.8530
0.0326
39
A2
988.8436
0.0000
40
B1
989.3273
0.4218
41
A2
1015.8370
0.0000
42
B2
1017.3969
16.5928
43
A1
1020.5521
0.0081
44
A2
1021.1750
0.0000
45
B1
1021.6561
1.1845
46
B1
1025.5134
0.7729
47
B2
1051.3987
0.1009
48
A1
1053.0648
3.0524
49
B2
1080.4196
391.8084
50
A1
1109.6160
8.2628
51
B2
1113.4909
87.7971
52
B2
1185.2640
0.1315
53
A1
1185.5485
0.0007
54
B2
1198.9176
2.3401
55
A1
1204.5240
9.3209
56
B2
1213.7033
54.4697
57
A1
1217.1726
0.0635
58
B2
1294.3292
0.6833
59
A1
1305.3585
1.3406
60
B2
1358.2486
10.4510
61
A1
1361.7300
0.1074
62
B2
1379.9824
78.2724
63
A1
1392.9401
27.9020
64
B2
1470.0217
0.0450
65
A1
1475.6747
25.7244
66
A1
1492.0923
2.3621
67
B2
1497.6724
80.2679
68
A1
1527.2433
2.0815
69
B2
1528.5931
11.7996
70
A1
1580.5263
0.0453
71
B2
1598.1217
388.4049
72
A1
1616.6942
0.3097
73
B2
1624.4236
521.4071
74
A1
1640.0794
6.7428
75
B2
1640.7258
128.7910
76
A1
1700.6801
51.8467
77
B2
3109.7240
3.8735
78
A1
3111.3356
12.7513
79
B2
3146.1311
0.4180
80
A1
3156.3156
6.1908
81
B2
3156.4388
0.3411
82
A1
3163.7009
1.6585
83
B2
3163.8706
0.2788
84
A1
3164.4584
28.0318
85
B2
3174.8813
15.1324
86
A1
3174.9291
33.3126
87
B2
3185.8252
40.5867
88
A1
3185.9280
7.5938
89
B2
3230.1235
104.8307
90
A1
3232.5485
8.1896
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951