WebMO Job Summary

200877: cis,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 C1
Basis 6-31G(d)
RHF Energy -726.744783872 Hartree
MP2 Energy -729.06553085926 Hartree
ZPE 0.258733 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -728.791048 Hartree
Enthalpy -728.790104 Hartree
Free Energy -728.853627 Hartree
Cv 60.454 cal/mol-K
Entropy 133.696 cal/mol-K
Dipole Moment 2.7272 Debye
Server batch (203266)
CPU time 896040.7 sec

Geometry Sequence Energies

Step Energy  
0 -726.665770666  
1 -726.727071739  
2 -726.742394042  
3 -726.741935540  
4 -726.744310691  
5 -726.744674048  
6 -726.744915246  
7 -726.744999816  
8 -726.745100244  
9 -726.745073140  
10 -726.744971542  
11 -726.744776982  
12 -726.740780064  
13 -726.744715428  
14 -726.744728240  
15 -726.744743008  
16 -726.744752085  
17 -726.744841636  
18 -726.744887613  
19 -726.744907657  
20 -726.744899605  
21 -726.744890128  
22 -726.744881924  
23 -726.744869751  
24 -726.744853552  
25 -726.744867621  
26 -726.744850309  
27 -726.744453336  
28 -726.744890395  
29 -726.744887140  
30 -726.744889460  
31 -726.744839915  
32 -726.743780388  
33 -726.703944836  
34 -726.744920197  
35 -726.744934946  
36 -726.744585763  
37 -726.744827052  
38 -726.745027987  
39 -726.744892923  
40 -726.744777997  
41 -726.744889718  
42 -726.744800542  
43 -726.745133709  
44 -726.744829048  
45 -726.744731873  
46 -726.744762529  
47 -726.744783872  
48 -726.744783872  
49 -726.744783872  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.44548 0.04821602283
b 0.13038 0.00434900867
c 0.12516 0.00417488822

Partial Charges

Atom Symbol Charge
1 C -0.334643  
2 C 0.563384  
3 C -0.309298  
4 C -0.132216  
5 C -0.013438  
6 C -0.214357  
7 C -0.208670  
8 C -0.189210  
9 C -0.214590  
10 C -0.195563  
11 H 0.286477  
12 H 0.205058  
13 H 0.204387  
14 H 0.201388  
15 H 0.202060  
16 H 0.201933  
17 H 0.196364  
18 O -0.616015  
19 C -0.129979  
20 C 0.016503  
21 C -0.212604  
22 C -0.203176  
23 C -0.194993  
24 C -0.203683  
25 C -0.204925  
26 H 0.211874  
27 H 0.206985  
28 H 0.208725  
29 H 0.208585  
30 H 0.215744  
31 H 0.248754  
32 H 0.199139  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 12.2583 0.3191
2 A 18.3687 0.0423
3 A 31.7607 1.5694
4 A 57.0030 0.5122
5 A 83.8877 0.4176
6 A 105.5143 2.2038
7 A 128.5923 0.5431
8 A 170.4020 1.9802
9 A 194.6308 0.3274
10 A 244.4968 2.1860
11 A 268.0534 1.9486
12 A 295.1760 1.7612
13 A 360.9353 0.8319
14 A 393.0591 0.5738
15 A 399.4693 0.0404
16 A 431.8694 15.0415
17 A 457.4186 0.8222
18 A 470.1603 7.0950
19 A 496.0163 4.6811
20 A 510.0548 0.7245
21 A 539.9506 18.0563
22 A 565.7739 13.5187
23 A 612.5543 6.1090
24 A 632.7332 0.0575
25 A 639.2077 0.7538
26 A 683.1656 19.4525
27 A 723.9387 88.4314
28 A 728.6265 30.6991
29 A 776.0919 2.1579
30 A 786.8835 37.4740
31 A 820.1505 11.8515
32 A 826.9542 4.8224
33 A 834.0788 7.1131
34 A 855.2579 20.9154
35 A 860.9026 0.4118
36 A 872.7053 5.1674
37 A 883.1433 3.7911
38 A 887.1259 0.1409
39 A 892.8586 3.6110
40 A 894.9898 1.2357
41 A 905.7989 12.1827
42 A 969.3383 1.2413
43 A 980.5079 0.4656
44 A 1012.9716 29.2568
45 A 1021.2568 7.9866
46 A 1022.0616 0.6446
47 A 1068.8305 0.1354
48 A 1072.5203 2.9365
49 A 1126.1997 30.4867
50 A 1128.1641 64.2338
51 A 1144.0684 256.2713
52 A 1215.7515 0.1334
53 A 1216.3332 0.7073
54 A 1227.9269 0.5599
55 A 1234.6857 10.7131
56 A 1243.0793 6.8016
57 A 1258.8472 16.6242
58 A 1320.8184 2.4069
59 A 1343.9101 52.7698
60 A 1364.6550 19.8384
61 A 1379.1532 36.9455
62 A 1388.8253 9.9233
63 A 1466.9674 6.1053
64 A 1469.2928 8.0807
65 A 1491.0741 18.6612
66 A 1508.2994 6.4099
67 A 1512.2343 21.0582
68 A 1553.6125 2.4932
69 A 1554.8981 39.6590
70 A 1645.1431 13.3336
71 A 1649.7276 14.7272
72 A 1673.2283 2.2671
73 A 1674.7916 3.2878
74 A 1679.7792 27.0289
75 A 1698.5629 389.1530
76 A 1739.4165 25.1026
77 A 3168.4649 7.7677
78 A 3198.5264 0.5211
79 A 3203.5821 7.2339
80 A 3209.1504 8.1913
81 A 3215.4261 4.8852
82 A 3220.3179 2.5765
83 A 3222.3804 0.9228
84 A 3227.7230 7.5724
85 A 3232.4889 0.5471
86 A 3233.5005 21.1202
87 A 3238.8889 24.3428
88 A 3244.2989 22.7905
89 A 3247.5364 18.7726
90 A 3299.4293 18.9257
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN