WebMO Job Summary

379252: C6H13Br (S)-3-bromo-2,2-dimethylbutane, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H13Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2808.19197495 Hartree
ZPE 0.179769 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2808.002887 Hartree
Enthalpy -2808.001942 Hartree
Free Energy -2808.046355 Hartree
Cv 34.473 cal/mol-K
Entropy 93.473 cal/mol-K
Dipole Moment 2.2936 Debye
Server batch (390436)
CPU time 2684.7 sec

Geometry Sequence Energies

Step Energy  
0 -2808.18021393  
1 -2808.18902005  
2 -2808.19135929  
3 -2808.19166875  
4 -2808.19153076  
5 -2808.19189875  
6 -2808.19197133  
7 -2808.19197402  
8 -2808.19197495  
9 -2808.19197495  
10 -2808.19197495  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.63419 0.08786712039
b 1.11925 0.03733416136
c 0.96495 0.03218726737

Partial Charges

Atom Symbol Charge
1 C -0.452537  
2 C -0.104832  
3 C 0.090585  
4 C -0.453943  
5 H 0.150896  
6 H 0.141782  
7 H 0.148210  
8 C -0.449223  
9 H 0.139442  
10 H 0.169887  
11 H 0.137126  
12 C -0.453465  
13 H 0.141455  
14 H 0.140735  
15 H 0.167942  
16 Br -0.179107  
17 H 0.171232  
18 H 0.169680  
19 H 0.169025  
20 H 0.155109  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 73.1110 0.2634
2 A 183.9424 0.9797
3 A 215.0772 0.3806
4 A 238.9189 0.0106
5 A 252.8236 0.1855
6 A 260.0122 0.1675
7 A 276.0942 2.2862
8 A 296.2954 1.3575
9 A 337.6797 0.1045
10 A 374.4057 0.5280
11 A 386.6945 0.7531
12 A 442.4821 0.8513
13 A 504.9673 3.3225
14 A 621.2411 20.9482
15 A 720.4445 4.9700
16 A 867.8618 9.4710
17 A 943.3414 0.1812
18 A 946.6822 0.9604
19 A 972.8848 0.2944
20 A 994.0917 6.0838
21 A 1029.9051 2.8653
22 A 1052.8410 1.5460
23 A 1100.1579 15.1094
24 A 1116.5194 6.1866
25 A 1197.1897 40.1566
26 A 1251.5525 3.8249
27 A 1263.0276 9.6015
28 A 1290.9745 9.3307
29 A 1376.1332 0.2773
30 A 1425.8668 2.7915
31 A 1426.9470 8.7040
32 A 1443.4829 12.2076
33 A 1459.7172 5.2164
34 A 1508.4543 1.1307
35 A 1516.1359 0.8636
36 A 1520.0639 2.8567
37 A 1522.0942 1.9214
38 A 1529.0851 8.7876
39 A 1537.8722 6.8029
40 A 1540.3726 0.9391
41 A 1552.0453 11.4563
42 A 3043.7979 14.5592
43 A 3047.9497 35.8132
44 A 3055.7399 11.6191
45 A 3063.1578 18.8242
46 A 3105.7189 3.2448
47 A 3106.3011 2.1794
48 A 3111.9893 26.2686
49 A 3115.6191 42.8265
50 A 3124.4430 53.8677
51 A 3133.1878 15.7280
52 A 3135.3540 7.6364
53 A 3143.7553 23.5256
54 A 3153.0543 17.7451
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS