WebMO Job Summary

556539: C16H14O2Br(+1) bromonium of aldol condensation product, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C16H14BrO2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3340.02035647 Hartree
ZPE 0.260634 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3339.742312 Hartree
Enthalpy -3339.741368 Hartree
Free Energy -3339.808414 Hartree
Cv 64.904 cal/mol-K
Entropy 141.110 cal/mol-K
Dipole Moment 10.0484 Debye
Server batch (569602)
CPU time 27597.8 sec

Geometry Sequence Energies

Step Energy  
0 -3339.83566902  
1 -3339.90022468  
2 -3339.89915731  
3 -3339.95079275  
4 -3339.96009106  
5 -3339.96371283  
6 -3339.96510019  
7 -3339.96740769  
8 -3339.97068610  
9 -3339.97462400  
10 -3339.98773050  
11 -3339.99501927  
12 -3340.00932752  
13 -3340.01573907  
14 -3340.01784702  
15 -3340.01945911  
16 -3340.01984365  
17 -3340.02012045  
18 -3340.02021662  
19 -3340.02028315  
20 -3340.02031898  
21 -3340.02034412  
22 -3340.02035269  
23 -3340.02035547  
24 -3340.02035586  
25 -3340.02035606  
26 -3340.02035625  
27 -3340.02035637  
28 -3340.02035644  
29 -3340.02035647  
30 -3340.02035647  
31 -3340.02035647  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.61153 0.02039844511
b 0.12418 0.00414219893
c 0.11982 0.00399676499

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 18.1897 0.5953
2 A 29.3165 0.8330
3 A 47.4832 0.0725
4 A 49.6941 0.6509
5 A 70.1516 0.4215
6 A 86.7787 3.5697
7 A 107.9453 8.0435
8 A 147.7919 1.2974
9 A 154.8078 10.3834
10 A 172.9542 6.2919
11 A 189.7529 0.2766
12 A 205.4703 8.8468
13 A 249.5182 12.9640
14 A 262.6152 12.7188
15 A 322.9346 7.0278
16 A 353.8973 11.5111
17 A 408.0910 7.8899
18 A 409.6679 1.8970
19 A 425.6895 23.4014
20 A 434.0106 3.7841
21 A 479.0610 0.6127
22 A 519.4853 11.3921
23 A 522.6640 2.9492
24 A 539.0150 124.6672
25 A 568.3835 12.2627
26 A 628.0234 4.7094
27 A 629.4981 7.8813
28 A 664.0001 18.3845
29 A 695.1893 14.4958
30 A 727.0372 29.8123
31 A 742.2753 1.4584
32 A 760.5980 2.3314
33 A 795.4669 20.9554
34 A 813.9709 2.3976
35 A 824.8978 0.9627
36 A 860.7708 1.4651
37 A 865.9428 47.6020
38 A 875.4373 9.5848
39 A 955.4938 2.5799
40 A 972.2378 47.6470
41 A 982.3422 62.8980
42 A 983.7754 27.7052
43 A 993.1436 4.2315
44 A 999.9174 4.0601
45 A 1010.4355 10.3310
46 A 1016.6252 75.1085
47 A 1017.6134 17.5441
48 A 1024.0997 1.6793
49 A 1057.6177 1.4273
50 A 1123.2202 2.3817
51 A 1125.1027 9.5001
52 A 1147.7197 19.8466
53 A 1171.2086 0.8786
54 A 1176.3486 55.7342
55 A 1201.4063 2.4903
56 A 1211.5622 35.5262
57 A 1215.3811 164.8110
58 A 1221.4973 57.7782
59 A 1240.8751 170.7591
60 A 1287.5394 190.7701
61 A 1337.4099 30.7362
62 A 1357.0837 9.0712
63 A 1366.4764 22.6321
64 A 1378.2775 96.2532
65 A 1378.8864 108.3834
66 A 1411.2760 432.7228
67 A 1484.7288 103.8144
68 A 1495.9511 30.7096
69 A 1511.2580 15.9215
70 A 1520.2759 59.9759
71 A 1524.0872 15.2238
72 A 1540.1765 329.2518
73 A 1541.3237 28.0629
74 A 1565.6001 0.5026
75 A 1620.8662 8.8431
76 A 1632.4376 27.8224
77 A 1655.1563 78.0556
78 A 1676.5060 780.0795
79 A 1758.8693 198.9688
80 A 3077.4373 17.7345
81 A 3162.5645 7.9884
82 A 3178.6250 0.8934
83 A 3200.4645 3.1975
84 A 3207.0387 16.8089
85 A 3207.7259 2.4326
86 A 3211.9185 2.3370
87 A 3216.1326 11.2099
88 A 3218.1772 1.5426
89 A 3223.9125 5.5747
90 A 3227.0237 0.7910
91 A 3233.4133 4.6670
92 A 3241.1905 2.0229
93 A 3249.2445 0.8075
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The lyf so short, the craft so long to lerne. -- Chaucer