WebMO Job Summary

272947: C9H11Br 1-bromo-1-phenylpropane TS A<-->B, 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 -2923.82748494 Hartree
ZPE 0.174856 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2923.643485 Hartree
Enthalpy -2923.642541 Hartree
Free Energy -2923.688560 Hartree
Cv 34.851 cal/mol-K
Entropy 96.855 cal/mol-K
Dipole Moment 2.3377 Debye
Server class (273891)
CPU time 9041.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2923.82749394  
1 -2923.82749276  
2 -2923.82748245  
3 -2923.82748439  
4 -2923.82748488  
5 -2923.82748489  
6 -2923.82748494  
7 -2923.82748494  
8 -2923.82748494  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.60389 0.05350001166
b 0.56545 0.01886138176
c 0.49584 0.01653944210

Partial Charges

Atom Symbol Charge
1 C 1.471537  
2 C -0.349417  
3 C -0.085269  
4 C -0.479496  
5 H 0.117978  
6 H 0.126431  
7 H 0.135663  
8 C -0.309718  
9 C -0.173421  
10 C -0.097480  
11 C -0.240811  
12 C -0.798820  
13 H 0.094767  
14 H 0.086348  
15 H 0.086103  
16 H 0.086413  
17 H 0.081386  
18 H 0.108960  
19 H 0.117069  
20 Br -0.103414  
21 H 0.125190  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -101.8758 0.0193
2 A 42.7369 0.0967
3 A 90.4879 1.2680
4 A 178.9065 0.2590
5 A 192.0329 0.4898
6 A 237.7513 3.0705
7 A 268.6817 0.1094
8 A 329.2407 0.8326
9 A 391.0390 9.8697
10 A 413.5032 0.0140
11 A 532.0214 9.5878
12 A 575.3736 11.3111
13 A 625.2908 17.3019
14 A 651.3267 28.3596
15 A 708.2799 46.8416
16 A 759.0522 12.1214
17 A 777.8553 13.7166
18 A 829.4275 11.7434
19 A 850.1667 0.1269
20 A 888.2393 4.1013
21 A 932.8671 0.1121
22 A 977.6165 0.1011
23 A 997.6008 0.0115
24 A 1020.5946 0.4768
25 A 1048.6940 2.6582
26 A 1065.1996 2.6052
27 A 1080.5728 2.9960
28 A 1092.9185 3.0527
29 A 1121.4962 3.6659
30 A 1184.1560 0.3566
31 A 1199.0758 17.7801
32 A 1206.5764 0.6883
33 A 1224.2820 16.1823
34 A 1290.4347 0.8979
35 A 1330.6089 2.1377
36 A 1353.6330 2.8570
37 A 1365.7297 5.2009
38 A 1386.7720 2.8398
39 A 1418.5357 3.7501
40 A 1489.3357 8.3898
41 A 1495.2634 7.4352
42 A 1496.4284 4.8905
43 A 1509.6706 6.1699
44 A 1531.2580 5.9202
45 A 1622.3037 0.6229
46 A 1640.4010 0.3913
47 A 3029.5299 18.3980
48 A 3035.8483 26.6382
49 A 3066.1846 9.6038
50 A 3094.9230 31.1397
51 A 3113.7548 19.2936
52 A 3130.0735 6.0592
53 A 3157.3256 5.0343
54 A 3162.5910 0.3133
55 A 3171.3090 8.4311
56 A 3179.1350 23.3273
57 A 3188.5824 12.3668
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)