WebMO Job Summary

395867: C8H11B anti-Markovnikov BH3 styrene product (global minimum), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C8H11B
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -336.404788258 Hartree
ZPE 0.166713 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -336.229268 Hartree
Enthalpy -336.228324 Hartree
Free Energy -336.271642 Hartree
Cv 34.044 cal/mol-K
Entropy 91.172 cal/mol-K
Dipole Moment 0.9385 Debye
Server class (397440)
CPU time 8887.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -336.397172202  
1 -336.399534412  
2 -336.401306987  
3 -336.403071056  
4 -336.404187100  
5 -336.404439739  
6 -336.404530069  
7 -336.404763790  
8 -336.404785506  
9 -336.404785860  
10 -336.404788105  
11 -336.404788258  
12 -336.404788258  
13 -336.404788258  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.36467 0.11223331042
b 1.18646 0.03957604564
c 1.03512 0.03452788662

Partial Charges

Atom Symbol Charge
1 C -0.106963  
2 C -0.111778  
3 C -0.156803  
4 C -0.641434  
5 C 0.896472  
6 C -0.216168  
7 H 0.087820  
8 C 0.051441  
9 C -0.597433  
10 H 0.124248  
11 H 0.119967  
12 H 0.083999  
13 H 0.086938  
14 H 0.085266  
15 H 0.085330  
16 H 0.085595  
17 H 0.118064  
18 B 0.062694  
19 H -0.025153  
20 H -0.032102  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 49.0503 0.1587
2 A 114.3312 0.8286
3 A 195.0806 7.8341
4 A 232.8755 1.6117
5 A 234.5618 5.0014
6 A 313.0453 0.7008
7 A 369.0569 1.4745
8 A 413.1966 0.0103
9 A 429.4382 0.7031
10 A 510.0569 27.0541
11 A 549.0317 1.2894
12 A 635.0211 0.0347
13 A 708.2980 43.1971
14 A 744.2198 5.2410
15 A 767.3238 17.8310
16 A 808.0748 8.1829
17 A 853.3165 0.0069
18 A 887.4593 11.0582
19 A 928.7222 2.6014
20 A 979.8416 2.2296
21 A 982.4677 37.2776
22 A 998.7143 0.1001
23 A 1016.4950 0.6705
24 A 1037.2397 2.3449
25 A 1052.7265 5.8357
26 A 1078.1258 16.7906
27 A 1095.1203 6.3865
28 A 1125.5459 5.7248
29 A 1170.6891 22.7285
30 A 1184.4333 0.0139
31 A 1199.2789 2.8125
32 A 1208.9109 1.0363
33 A 1247.4144 39.0836
34 A 1321.2043 3.9246
35 A 1354.6424 2.8074
36 A 1381.2649 1.1864
37 A 1415.0529 2.9139
38 A 1483.8733 6.8180
39 A 1498.2214 5.3587
40 A 1503.5266 12.3525
41 A 1524.5018 9.2851
42 A 1614.3665 0.9482
43 A 1633.3473 0.8162
44 A 2574.9114 105.1053
45 A 2651.5200 108.3653
46 A 3020.3890 38.7718
47 A 3043.9229 9.3509
48 A 3076.9111 26.9530
49 A 3089.4814 31.3868
50 A 3157.7141 2.5921
51 A 3164.6371 0.4009
52 A 3173.8899 16.3880
53 A 3184.3528 21.0214
54 A 3191.6791 7.8338
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO