WebMO Job Summary

395876: C5H11BrCl(-1) (water), 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) EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Water) freq
Method B3LYP
Stoichiometry C5H11BrCl(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3231.79468583 Hartree
ZPE 0.149809 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3231.634785 Hartree
Enthalpy -3231.633841 Hartree
Free Energy -3231.683863 Hartree
Cv 32.658 cal/mol-K
Entropy 105.280 cal/mol-K
Dipole Moment 8.2919 Debye
Server class (397449)
CPU time 2890.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3231.79468583  
1 -3231.79468583  
2 -3231.79468583  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.94228 0.03143107756
b 0.63639 0.02122768545
c 0.39638 0.01322181361

Partial Charges

Atom Symbol Charge
1 C 0.077440  
2 C -0.248789  
3 C -0.100296  
4 C -0.555578  
5 H 0.118087  
6 H 0.117762  
7 H 0.118051  
8 H 0.103290  
9 H 0.103379  
10 H 0.112770  
11 H 0.113066  
12 C -0.194867  
13 H 0.197989  
14 H 0.202174  
15 H 0.140637  
16 H 0.140523  
17 Br -0.703916  
18 Cl -0.741722  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -353.5196 1647.8321
2 A 24.6795 0.4765
3 A 67.7433 1.3637
4 A 84.1079 14.9301
5 A 115.2387 5.6146
6 A 119.5171 6.0892
7 A 137.6461 14.5368
8 A 216.0771 6.9909
9 A 240.6739 0.4515
10 A 307.7030 33.8014
11 A 397.0133 1.7386
12 A 425.2889 4.5927
13 A 724.1193 30.7033
14 A 775.5340 4.4968
15 A 845.6002 0.2809
16 A 858.6975 5.8628
17 A 917.4735 0.1576
18 A 923.1993 0.6948
19 A 987.1986 237.3975
20 A 1035.6852 6.2910
21 A 1047.0177 37.7702
22 A 1072.6977 0.3478
23 A 1113.3613 119.9626
24 A 1157.9818 0.3990
25 A 1237.7218 17.7682
26 A 1293.3563 1.7869
27 A 1308.3273 13.9218
28 A 1330.4136 0.1820
29 A 1369.8457 1.6258
30 A 1400.8779 3.1454
31 A 1407.2474 1.1891
32 A 1441.5866 31.6634
33 A 1464.8790 1.0249
34 A 1476.3901 1.8316
35 A 1488.7648 10.5200
36 A 1489.4202 1.4485
37 A 1504.2039 15.4960
38 A 3003.2776 25.5542
39 A 3013.7938 33.4409
40 A 3017.3452 80.5363
41 A 3023.7528 8.3481
42 A 3041.2726 23.4280
43 A 3047.3998 12.2489
44 A 3068.6007 27.5548
45 A 3074.5180 146.1388
46 A 3079.8395 67.3933
47 A 3231.2314 7.3008
48 A 3350.2860 7.0291
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON