WebMO Job Summary
672916: C17H14O UW-Bootcamp trans,trans-dibenzylacetone, 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
17
H
14
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-731.65245499 Hartree
ZPE
0.256927 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-731.380050 Hartree
Enthalpy
-731.379106 Hartree
Free Energy
-731.441253 Hartree
C
v
59.070 cal/mol-K
Entropy
130.801 cal/mol-K
Dipole Moment
3.0859 Debye
Server
batch (686253)
CPU time
30521.5 sec
Geometry Sequence Energies
Step
Energy
0
-731.618233847
1
-731.647601161
2
-731.651882822
3
-731.652440758
4
-731.652454254
5
-731.652454990
6
-731.652454990
7
-731.652454990
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.62954
0.05435560357
b
0.11527
0.00384499333
c
0.10765
0.00359081748
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
17.8735
0.7267
2
A2
18.0312
0.0000
3
A1
39.2518
0.3092
4
B1
70.4725
1.0490
5
A2
76.5267
0.0000
6
B1
96.7124
0.3730
7
B2
115.5904
0.3806
8
A2
173.0623
0.0000
9
A1
185.0937
0.0063
10
A1
246.2720
1.1887
11
A2
274.5460
0.0000
12
B2
276.5008
3.4156
13
B1
276.9514
1.8358
14
A2
411.3199
0.0000
15
B1
411.5380
0.0476
16
B2
419.1892
8.4902
17
B1
488.4790
17.2192
18
A2
501.0264
0.0000
19
A1
531.1147
3.9762
20
B2
563.3406
80.9323
21
A1
599.1471
0.6058
22
B2
635.3447
0.6210
23
A1
636.1286
0.0082
24
B1
682.0161
5.5335
25
A2
698.8492
0.0000
26
B1
708.3996
86.7501
27
B2
741.7968
5.5278
28
A2
760.7186
0.0000
29
B1
783.9227
59.0476
30
A1
841.9392
0.0265
31
A2
846.3610
0.0000
32
B1
848.0905
0.5758
33
A2
864.9914
0.0000
34
B2
875.6419
5.9288
35
B1
908.5577
17.2420
36
A2
932.5918
0.0000
37
B1
934.0980
0.3544
38
A2
978.8841
0.0000
39
B1
979.0581
0.0000
40
A1
979.4211
0.4783
41
A2
997.0849
0.0000
42
B1
997.3352
1.6808
43
B2
1018.1938
14.8222
44
A1
1019.4712
0.0091
45
A2
1019.9706
0.0000
46
B1
1028.2892
52.6972
47
B2
1047.8173
0.0016
48
A1
1048.8978
0.9132
49
B2
1100.1737
260.3026
50
A1
1104.6629
8.9385
51
B2
1107.7485
266.0214
52
B2
1185.1270
1.8839
53
A1
1185.1403
0.0164
54
B2
1204.4653
34.8720
55
A1
1205.2001
0.6632
56
B2
1226.9376
16.1825
57
A1
1229.4453
1.0255
58
A1
1293.4328
0.0007
59
B2
1311.9657
38.0144
60
B2
1333.7697
15.9525
61
A1
1341.2772
0.0823
62
A1
1352.4228
0.0064
63
B2
1357.4064
87.7825
64
A1
1367.6937
5.2514
65
B2
1371.4379
194.0992
66
A1
1484.1468
21.0498
67
B2
1484.8010
39.5887
68
A1
1531.1662
0.5879
69
B2
1531.4302
22.4322
70
A1
1608.7837
38.3720
71
B2
1611.9700
68.3544
72
A1
1619.3982
89.9933
73
B2
1636.8304
65.3269
74
A1
1640.6984
9.3143
75
B2
1660.7554
797.5875
76
A1
1724.0637
56.8449
77
B2
3141.4605
1.2061
78
A1
3142.2860
0.0406
79
B2
3155.5046
3.3446
80
A1
3160.9370
3.1894
81
B2
3161.0033
3.5436
82
A1
3164.0937
7.2790
83
B2
3166.7771
0.1645
84
A1
3168.1003
5.6759
85
B2
3175.3878
1.6831
86
A1
3175.6169
11.8191
87
B2
3183.6748
21.1398
88
A1
3183.9618
27.1143
89
B2
3190.2415
25.7755
90
A1
3190.3939
9.3498
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.