WebMO Job Summary

199121: C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone 36, 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 C15H14O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -655.459121565 Hartree
ZPE 0.244839 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -655.199792 Hartree
Enthalpy -655.198848 Hartree
Free Energy -655.257735 Hartree
Cv 55.035 cal/mol-K
Entropy 123.938 cal/mol-K
Dipole Moment 4.0371 Debye
Server class (200189)
CPU time 19857.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -655.459121441  
1 -655.459119668  
2 -655.459121565  
3 -655.459121565  
4 -655.459121565  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.23405 0.07451988669
b 0.20199 0.00673766116
c 0.18877 0.00629668943

Partial Charges

Atom Symbol Charge
1 C -0.527254  
2 C 1.085236  
3 C 0.764514  
4 C -0.636540  
5 C -0.744570  
6 C 0.870317  
7 C -0.148497  
8 C -0.420191  
9 H 0.093627  
10 H 0.125379  
11 C 0.379147  
12 O -0.469156  
13 C -0.510744  
14 H 0.140562  
15 H 0.150033  
16 H 0.140650  
17 H 0.093844  
18 H 0.091310  
19 C -0.414573  
20 C 0.649464  
21 C -0.412489  
22 C -0.536486  
23 H 0.091028  
24 H 0.081024  
25 C -0.500579  
26 H 0.124781  
27 H 0.142498  
28 H 0.123028  
29 H 0.081785  
30 H 0.092851  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.3826 0.1265
2 A 43.2423 0.7638
3 A 45.9005 2.7646
4 A 72.6066 0.2331
5 A 74.2872 1.3464
6 A 131.5222 1.5481
7 A 147.7807 0.0203
8 A 189.8665 2.7599
9 A 228.7329 1.5832
10 A 235.6446 1.1048
11 A 312.2900 0.4763
12 A 353.7994 0.5231
13 A 399.1437 0.6521
14 A 416.4249 0.4302
15 A 420.9983 0.8657
16 A 423.2942 6.0139
17 A 476.3662 7.4884
18 A 510.7022 6.7418
19 A 548.6830 6.8484
20 A 581.4871 10.0225
21 A 606.7414 12.6669
22 A 644.0205 16.1230
23 A 647.7695 2.3360
24 A 661.0867 0.5734
25 A 731.9571 0.2393
26 A 758.0211 2.5360
27 A 767.8810 4.1695
28 A 822.2430 11.0524
29 A 828.1889 56.3408
30 A 848.4586 0.7122
31 A 851.2862 1.6766
32 A 873.7261 13.9022
33 A 957.8424 57.2407
34 A 966.5803 2.5469
35 A 976.2380 0.3743
36 A 977.6980 1.2070
37 A 1001.7882 0.5544
38 A 1008.6306 0.1487
39 A 1026.3525 14.0193
40 A 1037.0371 0.1810
41 A 1046.7791 0.1621
42 A 1048.1120 0.7205
43 A 1064.0646 14.2211
44 A 1093.8301 2.1268
45 A 1140.7155 4.9405
46 A 1144.3194 4.8734
47 A 1207.7329 32.9920
48 A 1213.5114 28.8811
49 A 1232.1635 0.4320
50 A 1277.4124 265.6703
51 A 1290.9793 10.9301
52 A 1304.3645 0.1040
53 A 1320.9662 7.3565
54 A 1341.4289 7.8148
55 A 1348.5900 1.1890
56 A 1386.9013 48.8670
57 A 1416.2539 0.0743
58 A 1428.3151 17.4784
59 A 1449.4097 12.6765
60 A 1470.5444 13.0597
61 A 1480.1124 10.5726
62 A 1489.7356 6.7477
63 A 1493.0728 9.2118
64 A 1533.3547 5.7432
65 A 1555.2662 17.8166
66 A 1584.6422 12.6631
67 A 1607.2280 6.0457
68 A 1638.7177 158.5002
69 A 1651.0821 1.4997
70 A 1734.0780 249.6017
71 A 3020.5528 34.0008
72 A 3032.5579 3.0392
73 A 3072.6740 17.9036
74 A 3087.4823 7.1657
75 A 3099.3353 14.1477
76 A 3139.3491 14.9425
77 A 3154.6576 9.6950
78 A 3154.8605 23.8474
79 A 3171.3316 5.6418
80 A 3172.4774 4.0174
81 A 3177.2890 13.0114
82 A 3179.1170 3.6168
83 A 3190.4992 9.3567
84 A 3196.4716 2.3440
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950