WebMO Job Summary

273833: C4H9OBr, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C4H9BrO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2807.28911093 Hartree
ZPE 0.127464 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2807.153571 Hartree
Enthalpy -2807.152627 Hartree
Free Energy -2807.195903 Hartree
Cv 26.445 cal/mol-K
Entropy 91.082 cal/mol-K
Dipole Moment 2.2824 Debye
Server class (274777)
CPU time 1755 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2807.27686696  
1 -2807.28814181  
2 -2807.28899374  
3 -2807.28910698  
4 -2807.28911051  
5 -2807.28911093  
6 -2807.28911093  
7 -2807.28911093  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.57483 0.51952040768
b 0.53432 0.01782299673
c 0.52332 0.01745607623

Partial Charges

Atom Symbol Charge
1 C -0.349463  
2 C -0.108684  
3 C -0.145720  
4 C -0.130586  
5 O -0.428810  
6 H 0.262893  
7 H 0.104192  
8 H 0.104192  
9 H 0.115411  
10 H 0.115411  
11 H 0.120386  
12 H 0.120386  
13 Br -0.084059  
14 H 0.152225  
15 H 0.152225  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 63.0084 5.1199
2 A" 98.1033 6.3049
3 A' 106.9956 3.2514
4 A" 146.1243 1.6565
5 A' 216.2823 0.0048
6 A" 233.2511 117.2666
7 A' 333.4623 2.4899
8 A' 464.9194 30.8374
9 A' 638.3407 20.8916
10 A" 748.1328 2.9337
11 A" 790.8903 0.4408
12 A" 913.8106 0.0217
13 A' 998.1137 7.4763
14 A' 1021.1821 47.6320
15 A' 1047.6669 60.9428
16 A" 1063.7226 2.0369
17 A' 1073.5410 21.1028
18 A" 1195.0243 0.3512
19 A' 1211.3390 42.1677
20 A' 1255.2582 2.9090
21 A" 1270.6507 0.3850
22 A' 1319.8247 55.5877
23 A" 1322.3718 1.2768
24 A" 1326.6938 0.0483
25 A' 1383.8965 1.4983
26 A' 1450.4175 9.2860
27 A' 1485.5961 0.9053
28 A' 1495.1815 0.4369
29 A' 1506.9185 4.9610
30 A' 1525.2451 3.3525
31 A' 2976.4430 47.9877
32 A" 3003.1048 31.8176
33 A' 3022.1277 7.7033
34 A' 3033.3161 31.1083
35 A" 3052.3548 3.7386
36 A" 3075.2915 43.8120
37 A' 3091.2174 13.6759
38 A" 3151.8028 5.2111
39 A' 3838.5791 35.4710
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN