WebMO Job Summary

200875: trans,trans dibenzylideneacetone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C17H14O
Symmetry C2V
Basis 6-31G(d)
RHF Energy -726.755597892 Hartree
MP2 Energy -729.07329692991 Hartree
ZPE 0.257749 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -728.801163 Hartree
Enthalpy -728.800219 Hartree
Free Energy -728.858015 Hartree
Cv 57.134 cal/mol-K
Entropy 121.641 cal/mol-K
Dipole Moment 3.1542 Debye
Server batch (203264)
CPU time 819105 sec

Geometry Sequence Energies

Step Energy  
0 -726.679130433  
1 -726.740228366  
2 -726.754098477  
3 -726.754841335  
4 -726.755498338  
5 -726.755597892  
6 -726.755597892  
7 -726.755597892  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.65781 0.05529858927
b 0.11454 0.00382064315
c 0.10714 0.00357380572

Partial Charges

Atom Symbol Charge
1 C -0.330290  
2 C 0.555554  
3 C -0.330290  
4 C -0.133422  
5 C 0.020086  
6 C -0.213522  
7 C -0.204073  
8 C -0.194059  
9 C -0.204651  
10 C -0.201736  
11 H 0.209922  
12 H 0.206773  
13 H 0.209039  
14 H 0.208842  
15 H 0.217201  
16 H 0.250843  
17 H 0.194156  
18 O -0.625770  
19 C -0.133422  
20 C 0.020086  
21 C -0.201736  
22 C -0.204651  
23 C -0.194059  
24 C -0.204073  
25 C -0.213522  
26 H 0.217201  
27 H 0.208842  
28 H 0.209039  
29 H 0.206773  
30 H 0.209922  
31 H 0.250843  
32 H 0.194156  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 -38.2534 0.9537
2 A2 -22.8232 0.0000
3 B1 25.6867 0.0556
4 A1 40.8795 0.1892
5 A2 64.8845 0.0000
6 B1 93.0836 0.6811
7 B2 119.5079 0.3539
8 A2 119.8160 0.0000
9 A1 187.7567 0.0000
10 A1 250.2312 0.6754
11 B1 269.8022 2.1930
12 A2 270.9504 0.0000
13 B2 285.9677 5.0281
14 B1 387.3581 0.1031
15 A2 387.6325 0.0000
16 B2 421.7190 7.3299
17 B1 457.6385 9.3706
18 A2 459.3433 0.0000
19 B1 466.7739 1.1983
20 A2 478.0721 0.0000
21 A1 531.1616 2.5478
22 B2 562.9397 67.3972
23 A1 598.2704 0.3437
24 B2 632.5317 0.3443
25 A1 633.3819 0.0229
26 B1 676.8638 0.0411
27 A2 718.1681 0.0000
28 B1 719.2709 144.0017
29 B2 744.2854 16.7247
30 A2 788.6753 0.0000
31 B1 812.3786 9.2353
32 A2 823.9472 0.0000
33 B1 847.2402 12.0980
34 A1 854.2004 0.0005
35 A2 855.8225 0.0000
36 B1 858.8961 4.2792
37 A2 883.1488 0.0000
38 B1 883.5479 0.0013
39 B2 886.4053 2.1798
40 A2 892.4244 0.0000
41 B1 892.5530 0.8306
42 A1 1000.5439 0.3077
43 A2 1006.2558 0.0000
44 B1 1015.2992 57.9638
45 B2 1020.5369 12.9882
46 A1 1021.5082 0.0000
47 B2 1068.6448 0.0603
48 A1 1070.4204 0.4773
49 B2 1126.1444 14.9367
50 A1 1128.2491 7.0213
51 B2 1150.1242 328.9710
52 A1 1216.3885 0.0556
53 B2 1216.3895 2.4121
54 B2 1235.7410 30.9389
55 A1 1235.9745 0.1101
56 B2 1258.5601 22.6759
57 A1 1262.0592 0.3510
58 A1 1333.1746 0.2457
59 B2 1348.1733 25.5274
60 A1 1369.2564 2.0729
61 B2 1374.6489 21.8915
62 A1 1388.9671 1.6054
63 B2 1393.1337 216.8190
64 A1 1469.4604 1.8785
65 B2 1471.1118 41.8671
66 A1 1509.4673 20.8837
67 B2 1510.3584 15.8525
68 A1 1555.2809 0.9273
69 B2 1555.9615 44.6500
70 A1 1650.3059 0.2410
71 B2 1650.8447 28.1894
72 A1 1674.7927 3.6927
73 B2 1675.1720 2.1423
74 A1 1684.9574 62.5228
75 B2 1710.1818 435.1219
76 A1 1748.6206 27.3478
77 B2 3195.6580 0.5446
78 A1 3196.2475 0.5999
79 B2 3215.1303 6.1433
80 A1 3215.1977 5.0306
81 B2 3217.7527 4.4286
82 A1 3220.0834 0.4966
83 B2 3223.6749 0.3292
84 A1 3227.5015 7.0049
85 B2 3231.4342 1.7065
86 A1 3233.0637 1.6381
87 B2 3238.9314 11.5031
88 A1 3239.4904 40.0005
89 B2 3247.2732 32.5060
90 A1 3247.3816 5.9520
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944