WebMO Job Summary

198982: C16H12O2 cis-1,4-diphenylbut-2-ene-1,4-dione C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C16H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -767.575415339 Hartree
ZPE 0.233158 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -767.327279 Hartree
Enthalpy -767.326334 Hartree
Free Energy -767.387889 Hartree
Cv 57.443 cal/mol-K
Entropy 129.552 cal/mol-K
Dipole Moment 4.1302 Debye
Server class (200050)
CPU time 59339.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -767.574034442  
1 -767.574206458  
2 -767.574176534  
3 -767.574215249  
4 -767.574253457  
5 -767.574274077  
6 -767.574424909  
7 -767.526439411  
8 -767.574531153  
9 -767.574763945  
10 -767.574461562  
11 -767.574499208  
12 -767.575234330  
13 -767.575287463  
14 -767.575362581  
15 -767.575410035  
16 -767.575414776  
17 -767.575415260  
18 -767.575415354  
19 -767.575415358  
20 -767.575415349  
21 -767.575415339  
22 -767.575415339  
23 -767.575415339  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.03501 0.03452421742
b 0.19315 0.00644279050
c 0.18021 0.00601115856

Partial Charges

Atom Symbol Charge
1 C -0.229835  
2 C -0.034733  
3 C -0.319431  
4 C -0.522400  
5 C 0.664938  
6 C 0.139688  
7 H 0.123436  
8 C 0.237346  
9 C -0.148821  
10 C -0.119537  
11 C 0.340429  
12 C 0.678505  
13 C 0.303179  
14 C -0.212098  
15 C -0.059659  
16 C -0.338520  
17 C -0.738668  
18 H 0.090564  
19 H 0.088777  
20 H 0.091927  
21 H 0.091287  
22 H 0.124205  
23 O -0.417980  
24 H 0.089956  
25 H 0.115947  
26 O -0.410587  
27 H 0.107929  
28 H 0.086472  
29 H 0.088798  
30 H 0.088885  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 11.8722 1.1775
2 A 27.1192 0.1900
3 A 32.9829 0.3677
4 A 57.0528 2.3137
5 A 92.9479 0.4516
6 A 125.3931 2.2272
7 A 141.3213 0.2695
8 A 159.5865 1.9560
9 A 200.0010 4.9909
10 A 273.9733 4.5463
11 A 305.6232 16.7415
12 A 374.7023 1.6200
13 A 388.6354 10.9292
14 A 412.0476 0.1106
15 A 413.7555 0.4481
16 A 438.0438 6.0515
17 A 452.9368 14.5193
18 A 478.8703 3.6771
19 A 502.2332 9.8198
20 A 548.0745 30.7619
21 A 633.3661 0.6591
22 A 633.7098 0.8363
23 A 667.1658 0.2462
24 A 700.4999 25.4129
25 A 700.9765 23.6113
26 A 713.3745 15.0825
27 A 720.4235 53.1164
28 A 745.5322 31.8817
29 A 774.1670 34.4954
30 A 793.1569 13.0881
31 A 837.8914 4.4782
32 A 857.6285 0.4101
33 A 859.9048 0.2762
34 A 913.4681 50.0788
35 A 949.6253 1.1740
36 A 955.1951 7.7846
37 A 990.1704 0.4226
38 A 990.8545 0.1534
39 A 1000.6904 3.9068
40 A 1007.5995 0.7051
41 A 1009.5515 5.9867
42 A 1013.1045 25.4508
43 A 1019.5005 3.3064
44 A 1023.1161 49.7470
45 A 1033.0533 58.7905
46 A 1050.1607 4.1896
47 A 1051.8618 1.9717
48 A 1103.1908 3.7083
49 A 1107.3723 3.9691
50 A 1184.3659 2.7459
51 A 1185.5701 5.6294
52 A 1195.8449 63.1890
53 A 1201.8384 19.6549
54 A 1217.9885 105.3158
55 A 1247.3878 258.0875
56 A 1258.5963 85.1469
57 A 1331.0380 6.8458
58 A 1335.0037 6.9836
59 A 1354.1481 1.4846
60 A 1355.9395 6.0474
61 A 1428.4519 91.0361
62 A 1482.6703 15.4438
63 A 1484.4841 24.2773
64 A 1525.6176 0.4710
65 A 1527.3605 4.0657
66 A 1615.0296 15.3294
67 A 1618.6186 14.3619
68 A 1634.5244 34.8502
69 A 1636.9873 27.5041
70 A 1650.7018 65.8330
71 A 1715.3123 167.6964
72 A 1721.3175 195.4204
73 A 3136.8440 2.9878
74 A 3162.0607 0.2266
75 A 3164.1474 0.0558
76 A 3172.1174 6.5020
77 A 3174.0390 10.3088
78 A 3180.3330 20.2529
79 A 3180.9397 8.4745
80 A 3186.5146 9.6709
81 A 3188.7018 10.0903
82 A 3197.2961 6.8135
83 A 3198.7630 9.6357
84 A 3200.5199 7.5894
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880