WebMO Job Summary

510048: C7H13Br 1-bromo-1-methylcyclohexane conformer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H13Br
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -2846.30503044 Hartree
ZPE 0.189561 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2846.107122 Hartree
Enthalpy -2846.106178 Hartree
Free Energy -2846.148817 Hartree
Cv 32.625 cal/mol-K
Entropy 89.742 cal/mol-K
Dipole Moment 2.6853 Debye
Server batch (523088)
CPU time 1649.2 sec

Geometry Sequence Energies

Step Energy  
0 -2846.30087346  
1 -2846.30481937  
2 -2846.30500085  
3 -2846.30502478  
4 -2846.30503044  
5 -2846.30503044  
6 -2846.30503044  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.74667 0.09161904934
b 0.79113 0.02638925626
c 0.76138 0.02539690308

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A' 135.3065 0.3369
2 A" 196.1332 0.4745
3 A" 219.2174 0.2310
4 A' 251.1343 4.9683
5 A" 273.8265 0.0344
6 A' 293.2838 4.5002
7 A' 325.9561 0.3675
8 A" 394.4608 0.0019
9 A' 412.3767 0.4488
10 A" 457.1678 0.0715
11 A' 502.6698 4.2625
12 A' 650.5313 18.1350
13 A' 766.2089 23.3542
14 A" 801.1581 0.5665
15 A' 839.4127 1.2132
16 A' 867.2432 0.4326
17 A" 894.4994 1.3090
18 A" 957.3452 0.5906
19 A' 989.9015 6.4091
20 A' 1001.0877 3.9379
21 A" 1002.5129 1.2172
22 A' 1049.3249 2.6904
23 A" 1086.8567 0.0095
24 A" 1117.9915 0.2028
25 A' 1119.3670 54.6658
26 A" 1179.7117 3.3904
27 A' 1202.5661 5.2113
28 A" 1267.7229 1.8228
29 A' 1289.7453 3.6479
30 A" 1314.0943 0.6534
31 A' 1334.7815 3.0260
32 A" 1366.4729 0.3046
33 A" 1379.6384 0.3304
34 A' 1386.2103 6.0472
35 A" 1399.6836 0.0248
36 A' 1404.8510 2.0223
37 A' 1442.6798 10.1028
38 A" 1509.5359 0.0551
39 A' 1510.3919 1.5506
40 A" 1514.8255 9.1713
41 A' 1516.8423 4.4939
42 A" 1530.0958 0.4322
43 A' 1534.5430 10.1342
44 A' 1538.6915 0.3280
45 A' 3026.7412 19.7798
46 A' 3038.5731 14.9558
47 A" 3039.0684 25.5152
48 A" 3053.9111 5.7269
49 A' 3055.0854 27.9631
50 A' 3059.9390 2.9007
51 A' 3075.8124 50.7806
52 A" 3078.9764 51.3360
53 A' 3083.8486 43.5760
54 A" 3099.1086 10.9438
55 A' 3102.9425 55.9873
56 A' 3122.3335 20.3141
57 A" 3143.3264 14.7750
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Change starts when someone sees the next step. -- William Drayton