WebMO Job Summary

556779: C6H7NBr(+1) meta-brominated arenium cation aniline in water, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H7BrN(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2859.08688928 Hartree
ZPE 0.118352 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2858.960704 Hartree
Enthalpy -2858.959759 Hartree
Free Energy -2859.002348 Hartree
Cv 28.997 cal/mol-K
Entropy 89.635 cal/mol-K
Dipole Moment 6.8836 Debye
Server batch (569842)
CPU time 8351.5 sec

Geometry Sequence Energies

Step Energy  
0 -2859.08637365  
1 -2859.08646012  
2 -2859.08648721  
3 -2859.08650952  
4 -2859.08652840  
5 -2859.08653868  
6 -2859.08654081  
7 -2859.08654105  
8 -2859.08654378  
9 -2859.08597817  
10 -2859.08657853  
11 -2859.08542810  
12 -2859.08655688  
13 -2859.08658885  
14 -2859.08403675  
15 -2859.08665321  
16 -2859.08661385  
17 -2859.08593161  
18 -2859.08574918  
19 -2859.08666609  
20 -2859.08673847  
21 -2859.08655485  
22 -2859.08681993  
23 -2859.08688080  
24 -2859.08688850  
25 -2859.08688924  
26 -2859.08688928  
27 -2859.08688928  
28 -2859.08688928  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.79489 0.09322749540
b 0.84059 0.02803906428
c 0.69287 0.02311165546

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 56.8183 10.1727
2 A 106.0110 3.7166
3 A 228.4862 1.2915
4 A 283.3646 17.1823
5 A 354.1971 129.0150
6 A 396.1392 1.9180
7 A 418.7484 24.6575
8 A 425.9863 421.9790
9 A 502.1469 25.0909
10 A 511.8129 9.0226
11 A 609.1192 7.8223
12 A 645.7098 5.1718
13 A 796.7499 34.6399
14 A 818.7748 12.6949
15 A 878.7463 39.7021
16 A 959.0234 15.3863
17 A 986.6743 1.8010
18 A 996.9407 2.6340
19 A 1033.8619 1.3824
20 A 1042.2564 9.5323
21 A 1066.3653 8.5159
22 A 1143.2484 39.0780
23 A 1169.5088 1.3703
24 A 1212.2648 7.9429
25 A 1339.0814 114.5988
26 A 1358.1975 50.9968
27 A 1397.7748 57.4820
28 A 1469.8745 88.5133
29 A 1498.4300 330.6107
30 A 1607.2054 220.7407
31 A 1640.6499 97.4448
32 A 1689.8599 207.3914
33 A 3088.4259 45.7413
34 A 3211.8404 3.0599
35 A 3237.0853 4.4628
36 A 3244.0768 1.3729
37 A 3259.9601 3.8146
38 A 3581.3492 139.7949
39 A 3683.8185 62.2915
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Everything starts as somebody's daydream. -- Larry Niven