WebMO Job Summary

395885: C5H11ClBr(-1), 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 -3231.7990181 Hartree
ZPE 0.146084 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3231.641630 Hartree
Enthalpy -3231.640686 Hartree
Free Energy -3231.693172 Hartree
Cv 35.466 cal/mol-K
Entropy 110.466 cal/mol-K
Dipole Moment 2.8591 Debye
Server class (397458)
CPU time 22791.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3231.75794359  
1 -3231.77429687  
2 -3231.78526836  
3 -3231.79098651  
4 -3231.79403094  
5 -3231.79577685  
6 -3231.79655876  
7 -3231.79649322  
8 -3231.79655332  
9 -3231.79658186  
10 -3231.79669918  
11 -3231.79667211  
12 -3231.79669057  
13 -3231.79669832  
14 -3231.79671053  
15 -3231.79676152  
16 -3231.79686322  
17 -3231.79727457  
18 -3231.79773987  
19 -3231.79801521  
20 -3231.79823898  
21 -3231.79832857  
22 -3231.79843297  
23 -3231.79838230  
24 -3231.79851998  
25 -3231.79867243  
26 -3231.79868621  
27 -3231.79862458  
28 -3231.79885756  
29 -3231.79876528  
30 -3231.79879755  
31 -3231.79895030  
32 -3231.79897399  
33 -3231.79899273  
34 -3231.79867959  
35 -3231.79898479  
36 -3231.79900631  
37 -3231.79901077  
38 -3231.79850981  
39 -3231.79894719  
40 -3231.79901091  
41 -3231.79901629  
42 -3231.79901750  
43 -3231.79901790  
44 -3231.79901804  
45 -3231.79901814  
46 -3231.79901812  
47 -3231.79901810  
48 -3231.79901810  
49 -3231.79901810  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.47592 0.08258780146
b 0.43636 0.01455540286
c 0.40566 0.01353136109

Partial Charges

Atom Symbol Charge
1 C -0.251720  
2 C -0.511398  
3 H 0.137594  
4 H 0.147067  
5 H 0.139470  
6 C 0.890020  
7 C -0.666734  
8 H 0.160362  
9 H 0.217227  
10 H 0.196075  
11 C -0.504580  
12 H 0.179885  
13 H 0.220083  
14 H 0.165647  
15 H 0.175888  
16 H 0.211422  
17 Br -0.940109  
18 Cl -0.966200  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -198.8783 123.5018
2 A 46.6598 28.3137
3 A 51.1758 33.9659
4 A 56.5508 22.0831
5 A 62.8475 7.9800
6 A 107.6365 40.7331
7 A 129.9613 4.2620
8 A 144.5724 5.2973
9 A 183.5059 20.5840
10 A 254.0266 2.8466
11 A 271.7917 0.7553
12 A 301.5235 16.9124
13 A 402.2338 0.7849
14 A 495.7305 8.4976
15 A 642.6450 36.5834
16 A 727.4121 4.9714
17 A 809.5852 14.7792
18 A 941.2116 39.9269
19 A 949.9228 68.8261
20 A 1011.5722 23.5474
21 A 1026.8081 15.8006
22 A 1080.6015 29.1949
23 A 1112.4501 133.6756
24 A 1230.8553 62.7965
25 A 1268.2257 44.9284
26 A 1300.5967 106.9964
27 A 1329.9586 110.8233
28 A 1340.4749 82.9034
29 A 1367.1221 64.1468
30 A 1407.8840 7.2932
31 A 1420.7362 3.8947
32 A 1436.0109 0.8541
33 A 1454.4317 2.8770
34 A 1483.3255 20.9520
35 A 1491.3719 8.8880
36 A 1496.2995 9.5056
37 A 1505.8983 8.9188
38 A 2966.8982 42.5874
39 A 2973.0669 10.1052
40 A 3026.7765 17.5450
41 A 3042.6606 17.6180
42 A 3049.8703 15.0777
43 A 3085.1578 7.5621
44 A 3097.0609 3.4609
45 A 3108.9957 14.7699
46 A 3113.1482 23.6729
47 A 3156.2145 10.2322
48 A 3159.8258 7.2353
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE