WebMO Job Summary

272946: C9H11Br 1-bromo-1-phenylpropane TS A<-->C, 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) freq
Method B3LYP
Stoichiometry C9H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2923.82674929 Hartree
ZPE 0.174848 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2923.642764 Hartree
Enthalpy -2923.641820 Hartree
Free Energy -2923.687791 Hartree
Cv 34.843 cal/mol-K
Entropy 96.755 cal/mol-K
Dipole Moment 2.4411 Debye
Server class (273890)
CPU time 17357.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2923.82678008  
1 -2923.82677632  
2 -2923.82673899  
3 -2923.82674718  
4 -2923.82673232  
5 -2923.82674917  
6 -2923.82674924  
7 -2923.82506373  
8 -2923.82629530  
9 -2923.82679457  
10 -2923.82674865  
11 -2923.82674922  
12 -2923.82674929  
13 -2923.82618651  
14 -2923.82667345  
15 -2923.82674366  
16 -2923.82674921  
17 -2923.82674929  
18 -2923.82674929  
19 -2923.82674929  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.44703 0.04826772527
b 0.58715 0.01958521585
c 0.50329 0.01678794735

Partial Charges

Atom Symbol Charge
1 C 1.539234  
2 C -0.401254  
3 C -0.242656  
4 C -0.409609  
5 H 0.119277  
6 H 0.125758  
7 H 0.119159  
8 C -0.460636  
9 C -0.105642  
10 C -0.113682  
11 C -0.113732  
12 C -0.776304  
13 H 0.107814  
14 H 0.086717  
15 H 0.085978  
16 H 0.086108  
17 H 0.080880  
18 H 0.130988  
19 H 0.110339  
20 Br -0.095345  
21 H 0.126611  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -119.8064 0.3818
2 A 46.7817 0.0921
3 A 91.9853 0.9069
4 A 156.5580 0.6584
5 A 211.3035 0.2233
6 A 252.1728 1.4344
7 A 274.2131 0.1587
8 A 286.9520 4.3082
9 A 414.0080 0.1682
10 A 418.8969 0.8044
11 A 524.4565 7.5786
12 A 592.0193 26.3086
13 A 628.0134 23.3845
14 A 640.4186 0.8756
15 A 712.0505 48.9775
16 A 762.3206 34.6390
17 A 785.0141 6.1222
18 A 808.3457 6.9952
19 A 854.0160 0.0818
20 A 888.3726 4.5275
21 A 934.1087 0.5053
22 A 980.3322 0.0404
23 A 1000.4793 0.0278
24 A 1020.4172 0.7288
25 A 1047.7395 1.1440
26 A 1060.3415 3.3121
27 A 1081.8241 2.7386
28 A 1097.2734 1.1565
29 A 1107.4649 7.4602
30 A 1184.1708 0.1673
31 A 1198.2231 11.6480
32 A 1208.0721 0.5027
33 A 1232.5534 23.0316
34 A 1292.3512 0.3898
35 A 1317.7335 6.9299
36 A 1345.2498 0.4997
37 A 1369.8207 4.4518
38 A 1385.9254 3.7051
39 A 1419.9108 3.0967
40 A 1487.8821 7.5933
41 A 1491.4129 2.1879
42 A 1498.7497 11.9248
43 A 1505.3470 9.7960
44 A 1530.9218 7.0428
45 A 1620.9162 0.8161
46 A 1640.3119 0.7653
47 A 3030.8995 21.7675
48 A 3035.5409 21.8540
49 A 3082.9488 3.4333
50 A 3094.8761 35.5933
51 A 3109.3539 16.6289
52 A 3124.1657 6.7299
53 A 3155.2270 5.6952
54 A 3163.9673 0.0859
55 A 3173.3812 14.3724
56 A 3182.3114 18.3726
57 A 3189.3907 8.6623
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949