WebMO Job Summary

199117: C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 0 d, 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 -655.456381019 Hartree
ZPE 0.244835 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -655.197855 Hartree
Enthalpy -655.196911 Hartree
Free Energy -655.253584 Hartree
Cv 53.232 cal/mol-K
Entropy 119.279 cal/mol-K
Dipole Moment 4.1697 Debye
Server class (200185)
CPU time 22273.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -655.456381067  
1 -655.456381253  
2 -655.456380983  
3 -655.456380795  
4 -655.456381019  
5 -655.456381019  
6 -655.456381019  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.24340 0.07483176912
b 0.20192 0.00673532621
c 0.18567 0.00619328456

Partial Charges

Atom Symbol Charge
1 C -0.384724  
2 C 0.667975  
3 C 0.610138  
4 C -0.551890  
5 C -0.782730  
6 C 0.862072  
7 C -0.151304  
8 C -0.339161  
9 H 0.082854  
10 H 0.124790  
11 C 0.492174  
12 O -0.470535  
13 C -0.510826  
14 H 0.139289  
15 H 0.150009  
16 H 0.139381  
17 H 0.091885  
18 H 0.079797  
19 C -0.368213  
20 C 0.609071  
21 C -0.365809  
22 C -0.418527  
23 H 0.080648  
24 H 0.079206  
25 C -0.419483  
26 H 0.124267  
27 H 0.142776  
28 H 0.124037  
29 H 0.079805  
30 H 0.083030  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -75.2231 0.0617
2 A 22.5361 0.2058
3 A 42.7984 0.0679
4 A 54.3861 4.1435
5 A 108.0065 1.2713
6 A 108.6497 1.1349
7 A 146.7592 0.0171
8 A 215.6052 4.7261
9 A 219.6954 0.0092
10 A 242.6969 0.0669
11 A 318.3880 0.4890
12 A 331.0217 1.2770
13 A 398.3681 0.0132
14 A 406.6416 1.4713
15 A 417.0768 0.0336
16 A 437.8302 4.4906
17 A 468.0567 14.7924
18 A 490.5757 2.3859
19 A 545.1464 2.7945
20 A 582.2964 10.2907
21 A 598.8456 11.0871
22 A 645.4223 6.8342
23 A 647.0089 11.1211
24 A 666.6696 0.2480
25 A 723.7367 0.0019
26 A 745.5980 4.4704
27 A 766.7018 4.9897
28 A 818.6268 23.4416
29 A 824.9111 36.8376
30 A 829.2329 17.9479
31 A 845.9653 1.0958
32 A 865.4903 7.5816
33 A 958.1480 8.3851
34 A 958.6076 57.3931
35 A 965.7722 0.0479
36 A 973.2726 0.0911
37 A 997.2635 0.6487
38 A 1008.8600 0.0067
39 A 1024.9429 10.3146
40 A 1034.2223 0.2281
41 A 1040.9137 0.2495
42 A 1047.7080 0.7207
43 A 1063.1351 17.2986
44 A 1096.2918 2.2635
45 A 1143.2146 0.4071
46 A 1165.2027 9.1721
47 A 1210.6711 15.4324
48 A 1223.3672 64.4279
49 A 1247.6333 68.5174
50 A 1279.6152 168.0197
51 A 1290.9122 5.0110
52 A 1295.3406 68.7487
53 A 1318.4874 10.2447
54 A 1345.9866 3.7478
55 A 1363.7452 5.6904
56 A 1387.4790 54.7817
57 A 1416.0905 0.0729
58 A 1431.0057 17.0053
59 A 1453.1389 13.4277
60 A 1470.5976 13.0465
61 A 1480.0214 10.5727
62 A 1489.4703 6.9663
63 A 1493.4057 8.1423
64 A 1534.5142 11.6525
65 A 1566.0023 14.1547
66 A 1589.0557 17.3897
67 A 1609.5690 7.3045
68 A 1636.1644 197.4547
69 A 1653.4827 11.1059
70 A 1732.7458 257.9382
71 A 3020.2841 33.6138
72 A 3032.4350 3.0451
73 A 3072.5192 18.3741
74 A 3087.2872 7.2650
75 A 3099.5029 13.8816
76 A 3139.2641 15.3399
77 A 3156.0180 15.3346
78 A 3156.9845 23.8540
79 A 3180.2091 9.1295
80 A 3186.1702 0.8540
81 A 3192.5528 0.0380
82 A 3196.2065 1.3424
83 A 3209.1475 22.1674
84 A 3210.9567 2.4081
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978