WebMO Job Summary

199495: C6H7NBr(+1) para-bromoarenium cation aniline, 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 C6H7BrN(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2861.57072632 Hartree
ZPE 0.119644 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2861.443797 Hartree
Enthalpy -2861.442852 Hartree
Free Energy -2861.484209 Hartree
Cv 27.572 cal/mol-K
Entropy 87.042 cal/mol-K
Dipole Moment 8.9116 Debye
Server class (200558)
CPU time 2559.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2861.51495827  
1 -2861.55695108  
2 -2861.56866813  
3 -2861.56709678  
4 -2861.56944984  
5 -2861.57041179  
6 -2861.57054002  
7 -2861.57072367  
8 -2861.57072531  
9 -2861.57072632  
10 -2861.57072632  
11 -2861.57072632  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.77770 0.12601050824
b 0.73085 0.02437853190
c 0.67479 0.02250857158

Partial Charges

Atom Symbol Charge
1 C -0.055961  
2 C -0.084097  
3 C -0.297688  
4 C 0.761897  
5 C -0.297688  
6 C -0.084097  
7 H 0.164450  
8 H 0.133662  
9 N -0.406156  
10 H 0.293704  
11 H 0.293704  
12 H 0.133662  
13 H 0.164450  
14 H 0.195886  
15 Br 0.084273  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 62.9442 5.5240
2 A" 174.2154 0.6039
3 A' 184.5683 3.9620
4 A' 339.5650 7.7976
5 A" 385.5022 0.2090
6 A" 412.7158 0.3353
7 A' 516.2274 20.8914
8 A' 560.7403 6.8606
9 A" 601.3127 2.5715
10 A" 629.5590 0.0037
11 A' 636.1388 156.5507
12 A' 759.2218 7.6346
13 A" 809.0263 0.2960
14 A' 810.5317 5.3626
15 A' 860.1519 65.3321
16 A' 908.0980 9.6529
17 A' 983.3265 5.5296
18 A" 1000.2146 0.6208
19 A' 1018.0654 0.5360
20 A" 1028.7353 1.6690
21 A' 1092.0914 3.5181
22 A" 1092.4896 0.8060
23 A" 1197.3220 2.1171
24 A' 1228.0394 46.2836
25 A" 1358.8940 7.2631
26 A" 1404.6444 0.1456
27 A' 1416.3907 3.8568
28 A" 1483.9743 44.3718
29 A' 1541.6124 96.9192
30 A" 1606.2919 18.2123
31 A' 1680.8851 26.8468
32 A' 1697.3516 499.8651
33 A' 3078.8322 19.1829
34 A" 3181.4121 0.0840
35 A' 3182.0063 0.3721
36 A" 3200.0550 7.4887
37 A' 3201.5448 2.3299
38 A' 3541.1788 291.1544
39 A" 3651.5566 95.0289
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU