WebMO Job Summary

199120: C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 90, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Method B3LYP
Stoichiometry C15H14O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -655.455544435 Hartree
ZPE 0.244547 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -655.197242 Hartree
Enthalpy -655.196298 Hartree
Free Energy -655.253551 Hartree
Cv 53.082 cal/mol-K
Entropy 120.500 cal/mol-K
Dipole Moment 3.7897 Debye
Server class (200188)
CPU time 35655.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -655.455521324  
1 -655.455540042  
2 -655.455539741  
3 -655.455544157  
4 -655.456123347  
5 -655.455655967  
6 -655.455505272  
7 -655.455499758  
8 -655.455540642  
9 -655.455543402  
10 -655.455544357  
11 -655.455544425  
12 -655.455544435  
13 -655.455544435  
14 -655.455544435  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.23288 0.07448085969
b 0.19706 0.00657321406
c 0.19361 0.00645813445

Partial Charges

Atom Symbol Charge
1 C -0.440816  
2 C 0.841587  
3 C 0.783895  
4 C -0.722508  
5 C -0.594732  
6 C 0.927216  
7 C -0.273600  
8 C -0.439299  
9 H 0.095782  
10 H 0.127999  
11 C 0.423517  
12 O -0.470318  
13 C -0.511911  
14 H 0.141036  
15 H 0.150514  
16 H 0.140976  
17 H 0.095012  
18 H 0.092881  
19 C -0.448282  
20 C 0.749091  
21 C -0.472579  
22 C -0.444542  
23 H 0.090283  
24 H 0.081530  
25 C -0.481339  
26 H 0.123326  
27 H 0.141068  
28 H 0.122159  
29 H 0.081749  
30 H 0.090303  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -56.9387 0.1358
2 A 20.2137 0.0859
3 A 45.4899 0.0553
4 A 52.6980 4.2302
5 A 54.1074 0.3032
6 A 149.1944 0.5077
7 A 151.5838 0.1889
8 A 160.4659 2.9328
9 A 224.0258 0.4991
10 A 235.3667 3.3444
11 A 307.4548 0.0409
12 A 372.5766 0.0037
13 A 377.7135 0.6610
14 A 408.9891 4.0379
15 A 412.0540 0.0014
16 A 413.2249 0.0025
17 A 477.0334 3.8812
18 A 533.9525 3.7593
19 A 552.3019 14.9277
20 A 580.9698 11.3881
21 A 608.7005 17.2238
22 A 641.0677 16.1455
23 A 650.5909 0.9151
24 A 657.7085 1.8353
25 A 744.2666 3.2534
26 A 766.2495 0.5857
27 A 768.5565 3.6100
28 A 821.7053 0.3723
29 A 837.3113 34.5734
30 A 848.9238 11.2076
31 A 851.6398 4.1198
32 A 870.0419 20.8204
33 A 957.7749 48.2193
34 A 966.1387 3.8284
35 A 976.5672 0.0005
36 A 977.2214 0.0002
37 A 1002.1526 0.3859
38 A 1008.7334 0.0124
39 A 1027.3307 25.4854
40 A 1039.9127 0.8526
41 A 1048.4766 0.7192
42 A 1052.3473 1.8098
43 A 1065.3620 10.7688
44 A 1092.8894 3.2792
45 A 1133.9617 4.7436
46 A 1137.9725 5.3853
47 A 1205.2861 22.9594
48 A 1210.3563 2.9854
49 A 1228.0180 7.0628
50 A 1274.4800 218.0276
51 A 1300.9808 0.1117
52 A 1303.1413 0.3827
53 A 1311.1670 8.3427
54 A 1337.3618 6.6448
55 A 1343.0634 0.1861
56 A 1386.6231 43.4898
57 A 1416.3579 0.3290
58 A 1432.2179 26.1473
59 A 1432.9786 1.2986
60 A 1470.5746 13.2149
61 A 1479.9849 10.6845
62 A 1490.0911 6.6379
63 A 1492.5414 10.2073
64 A 1533.3644 5.5367
65 A 1554.6167 26.5094
66 A 1591.1650 10.9338
67 A 1599.5756 0.5623
68 A 1641.8281 77.8005
69 A 1652.5670 8.8683
70 A 1737.3314 228.9272
71 A 3021.1412 33.3377
72 A 3032.8470 2.9824
73 A 3072.9886 17.2744
74 A 3087.8055 6.8911
75 A 3098.8925 14.5469
76 A 3139.6360 13.9305
77 A 3153.2909 11.9589
78 A 3153.6465 13.5652
79 A 3170.3242 5.3346
80 A 3171.3316 5.1125
81 A 3172.2672 21.5542
82 A 3174.6313 0.1332
83 A 3190.1341 8.2093
84 A 3196.2467 2.3672
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Mondays are the potholes in the road of life. -- Tom Wilson