WebMO Job Summary

199047: C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone, 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 -655.459123345 Hartree
ZPE 0.244844 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -655.199793 Hartree
Enthalpy -655.198849 Hartree
Free Energy -655.257673 Hartree
Cv 55.034 cal/mol-K
Entropy 123.807 cal/mol-K
Dipole Moment 4.0132 Debye
Server class (200115)
CPU time 43146.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -655.397989160  
1 -655.447358957  
2 -655.458635694  
3 -655.459014666  
4 -655.459098661  
5 -655.459102066  
6 -655.459114538  
7 -655.459118816  
8 -655.459119867  
9 -655.459120038  
10 -655.459120157  
11 -655.459120257  
12 -655.459120408  
13 -655.459120619  
14 -655.459120962  
15 -655.459121383  
16 -655.459121824  
17 -655.459122222  
18 -655.459122684  
19 -655.459122888  
20 -655.459123004  
21 -655.459123183  
22 -655.459123295  
23 -655.459123343  
24 -655.459123345  
25 -655.459123345  
26 -655.459123345  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.23427 0.07452722510
b 0.20199 0.00673766116
c 0.18877 0.00629668943

Partial Charges

Atom Symbol Charge
1 C -0.498822  
2 C 0.645755  
3 C -0.439649  
4 C -0.516707  
5 C 1.088123  
6 C 0.760605  
7 C -0.413646  
8 C -0.128508  
9 C 0.857992  
10 C -0.756315  
11 C -0.646685  
12 H 0.091437  
13 H 0.093829  
14 C 0.390081  
15 O -0.469037  
16 C -0.511151  
17 H 0.140572  
18 H 0.150044  
19 H 0.140692  
20 H 0.125330  
21 H 0.093500  
22 C -0.552733  
23 C -0.381767  
24 H 0.081059  
25 H 0.090817  
26 H 0.093087  
27 H 0.081726  
28 H 0.123690  
29 H 0.142799  
30 H 0.123879  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 24.9568 0.3217
2 A 43.2748 0.6913
3 A 45.9008 2.6182
4 A 72.4141 0.1901
5 A 74.4484 1.4954
6 A 131.5488 1.4677
7 A 147.8662 0.0205
8 A 189.7825 2.5749
9 A 230.4322 1.6819
10 A 233.9246 1.2615
11 A 312.1510 0.4962
12 A 354.3079 0.5560
13 A 399.9046 0.5719
14 A 416.4242 0.9268
15 A 420.2826 6.1632
16 A 421.8991 0.4025
17 A 478.2224 7.2142
18 A 509.9800 6.7250
19 A 548.3359 6.3532
20 A 581.7362 10.8715
21 A 606.7445 12.6982
22 A 643.9014 15.2220
23 A 647.8785 2.8427
24 A 661.0877 0.5766
25 A 731.8979 0.2427
26 A 758.0234 2.4806
27 A 767.9789 4.2112
28 A 822.6384 8.5513
29 A 827.5088 58.3672
30 A 848.5110 0.5602
31 A 851.6572 1.9653
32 A 873.6181 13.9842
33 A 957.7804 60.1864
34 A 966.6866 0.5117
35 A 976.1784 0.1457
36 A 977.6597 1.0455
37 A 1001.8329 0.5739
38 A 1008.6342 0.0129
39 A 1026.3441 13.8382
40 A 1037.0346 0.3036
41 A 1046.7811 0.1250
42 A 1048.1174 0.7246
43 A 1064.0502 14.2961
44 A 1093.8339 2.1720
45 A 1140.7197 4.9230
46 A 1144.3211 4.8498
47 A 1207.7435 32.8723
48 A 1213.5109 29.0799
49 A 1232.1555 0.3381
50 A 1277.4478 265.4814
51 A 1291.0023 11.3785
52 A 1304.2636 0.1126
53 A 1321.0339 6.9805
54 A 1341.4382 7.9484
55 A 1348.5922 1.2894
56 A 1386.9105 48.9176
57 A 1416.2020 0.0817
58 A 1428.3269 17.7950
59 A 1449.4417 12.2227
60 A 1470.5568 13.0676
61 A 1480.1170 10.5771
62 A 1489.8033 6.7196
63 A 1493.0367 9.2396
64 A 1533.3473 5.6536
65 A 1555.2557 17.8420
66 A 1584.6634 12.9382
67 A 1607.2478 5.8556
68 A 1638.7297 158.3917
69 A 1651.0955 1.6334
70 A 1734.0363 249.4158
71 A 3020.6312 33.9224
72 A 3032.5599 3.0419
73 A 3072.7362 17.9153
74 A 3087.4768 7.1668
75 A 3099.2817 14.1805
76 A 3139.3681 14.9411
77 A 3154.4922 14.0208
78 A 3155.0465 19.5083
79 A 3171.3974 5.6672
80 A 3172.4305 4.0516
81 A 3177.3025 13.1012
82 A 3179.0915 3.4614
83 A 3190.5635 9.4145
84 A 3196.4650 2.3130
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"