WebMO Job Summary

198941: C16H12O2 1,4-diphenylbut-2-ene-1,4-dione Ci, 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 CI
Basis 6-311+G(2d,p)
RB3LYP Energy -767.583570245 Hartree
ZPE 0.233510 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -767.334907 Hartree
Enthalpy -767.333962 Hartree
Free Energy -767.396549 Hartree
Cv 57.303 cal/mol-K
Entropy 131.725 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (200007)
CPU time 22618.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -767.583468054  
1 -767.583489249  
2 -767.583488474  
3 -767.583506327  
4 -767.583516337  
5 -767.583511103  
6 -767.583545405  
7 -767.583540114  
8 -767.583567862  
9 -767.583549677  
10 -767.583569994  
11 -767.583570200  
12 -767.583570048  
13 -767.583570245  
14 -767.583570245  
15 -767.583570245  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.56241 0.05211638780
b 0.14441 0.00481699910
c 0.13232 0.00441372011

Partial Charges

Atom Symbol Charge
1 C -0.198833  
2 C -0.042441  
3 C -0.433021  
4 C -0.734601  
5 C 0.927481  
6 C 0.261868  
7 H 0.124426  
8 C -0.047116  
9 C 0.110689  
10 C 0.110689  
11 C -0.047116  
12 C 0.927481  
13 C 0.261868  
14 C -0.198833  
15 C -0.042441  
16 C -0.433021  
17 C -0.734601  
18 H 0.098262  
19 H 0.090845  
20 H 0.092338  
21 H 0.091394  
22 H 0.124426  
23 O -0.471117  
24 H 0.129827  
25 H 0.129827  
26 O -0.471117  
27 H 0.098262  
28 H 0.090845  
29 H 0.092338  
30 H 0.091394  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 12.2126 2.2345
2 AU 22.0311 0.3350
3 AG 32.2620 0.0000
4 AU 48.9651 1.7883
5 AG 63.9234 0.0000
6 AU 129.5951 5.4615
7 AG 132.9810 0.0000
8 AG 179.1117 0.0000
9 AU 182.1860 1.8493
10 AG 221.0461 0.0000
11 AU 262.5711 22.2245
12 AG 341.8646 0.0000
13 AU 395.4791 0.8708
14 AG 410.5947 0.0000
15 AU 411.5217 0.6554
16 AG 430.5335 0.0000
17 AU 448.3932 4.5908
18 AG 466.2445 0.0000
19 AU 529.9640 20.7273
20 AG 633.1690 0.0000
21 AU 633.3990 0.4263
22 AG 639.6326 0.0000
23 AU 651.5000 80.4487
24 AG 692.4432 0.0000
25 AU 699.7329 47.0800
26 AG 700.8521 0.0000
27 AU 723.1674 118.1853
28 AU 778.3109 11.9505
29 AG 779.7377 0.0000
30 AU 824.1729 6.9847
31 AU 857.6444 1.2390
32 AG 857.7138 0.0000
33 AG 910.5489 0.0000
34 AG 925.7316 0.0000
35 AU 952.3340 1.3630
36 AG 954.8890 0.0000
37 AU 991.5968 3.1492
38 AG 992.1149 0.0000
39 AG 1002.5107 0.0000
40 AU 1009.8628 13.5612
41 AG 1011.2659 0.0000
42 AU 1011.9873 17.3307
43 AU 1019.9426 2.9878
44 AG 1021.1072 0.0000
45 AU 1034.8530 171.7762
46 AG 1049.7905 0.0000
47 AU 1051.8844 10.3442
48 AU 1108.9657 4.7739
49 AG 1109.0485 0.0000
50 AU 1185.3176 13.7142
51 AG 1185.8262 0.0000
52 AU 1204.9534 72.2431
53 AG 1205.4023 0.0000
54 AU 1214.8393 224.2191
55 AG 1249.4397 0.0000
56 AU 1316.4240 490.2788
57 AG 1322.3955 0.0000
58 AU 1335.9305 198.2971
59 AG 1342.5106 0.0000
60 AU 1363.1706 117.1451
61 AG 1373.8591 0.0000
62 AU 1482.2031 41.8327
63 AG 1482.3575 0.0000
64 AG 1526.9674 0.0000
65 AU 1526.9906 8.0277
66 AG 1614.5415 0.0000
67 AU 1614.8415 26.3268
68 AG 1632.1046 0.0000
69 AU 1635.0964 87.0920
70 AG 1652.6318 0.0000
71 AU 1696.4266 264.2246
72 AG 1729.2722 0.0000
73 AU 3164.5675 0.4810
74 AG 3164.5788 0.0000
75 AG 3175.3537 0.0000
76 AU 3175.3546 16.1238
77 AG 3184.5935 0.0000
78 AU 3184.6646 41.0841
79 AG 3192.2821 0.0000
80 AU 3193.7165 8.0844
81 AG 3199.8410 0.0000
82 AU 3199.8752 14.0336
83 AG 3208.2764 0.0000
84 AU 3211.2190 3.4470
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO