WebMO Job Summary

385285: C9H10ONBr 3-bromo-2-methylacetanilide, 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 C9H10BrNO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -3053.26564282 Hartree
ZPE 0.171940 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.081393 Hartree
Enthalpy -3053.080449 Hartree
Free Energy -3053.134779 Hartree
Cv 44.312 cal/mol-K
Entropy 114.347 cal/mol-K
Dipole Moment 3.0308 Debye
Server class (386868)
CPU time 5969.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.26564282  
1 -3053.26564282  
2 -3053.26564282  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.71962 0.05736034894
b 0.31223 0.01041487174
c 0.26512 0.00884345129

Partial Charges

Atom Symbol Charge
1 C -0.745070  
2 C 0.242195  
3 C 0.372167  
4 C -0.024134  
5 C -0.281635  
6 C -0.413160  
7 C 0.309589  
8 Br -0.110423  
9 H 0.114850  
10 H 0.091170  
11 H 0.157003  
12 N -0.332649  
13 C 0.658865  
14 C -0.620005  
15 H 0.151653  
16 H 0.151653  
17 H 0.109794  
18 O -0.471850  
19 H 0.207757  
20 H 0.159068  
21 H 0.136580  
22 H 0.136580  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 25.5039 9.1838
2 A" 35.3503 0.6281
3 A" 62.7540 0.2861
4 A" 120.7223 0.4944
5 A' 134.8307 4.8135
6 A" 168.8498 0.1641
7 A" 212.5051 1.2724
8 A' 214.2547 1.3567
9 A' 281.1226 1.9995
10 A" 294.6542 2.3413
11 A' 321.3487 4.5284
12 A' 357.0782 0.7726
13 A' 475.1637 1.5730
14 A" 502.0664 20.4901
15 A" 510.2358 27.7564
16 A' 532.7745 9.0226
17 A" 567.9318 2.5489
18 A' 582.3315 16.6129
19 A" 628.5246 0.8251
20 A' 701.9729 6.1362
21 A" 726.2028 9.2594
22 A" 797.8506 39.6032
23 A' 805.1526 1.4633
24 A' 856.0626 10.3801
25 A" 920.6839 1.8145
26 A' 964.3717 6.5946
27 A" 991.4591 1.7162
28 A' 1011.2845 5.0323
29 A' 1020.6073 91.0229
30 A" 1051.3694 5.6339
31 A" 1058.3174 0.3655
32 A' 1099.6711 7.5899
33 A' 1160.1736 9.2999
34 A' 1204.7084 12.2942
35 A' 1222.0995 14.5900
36 A' 1245.3085 107.1261
37 A' 1288.0021 62.1812
38 A' 1319.8832 116.6023
39 A' 1401.4701 36.4768
40 A' 1415.1999 6.3128
41 A' 1453.6950 70.2339
42 A" 1471.0360 6.9063
43 A' 1473.0538 46.9765
44 A' 1489.9817 10.5420
45 A" 1501.3755 5.5875
46 A' 1502.4279 128.7605
47 A' 1551.7619 234.8893
48 A' 1609.0404 212.6202
49 A' 1633.3205 11.9036
50 A' 1748.5306 239.1277
51 A' 3005.8779 25.6559
52 A' 3041.7249 8.4861
53 A" 3045.9541 14.5822
54 A' 3112.6571 14.9946
55 A" 3113.7831 2.9315
56 A' 3146.1908 1.8302
57 A' 3177.5377 7.1694
58 A' 3206.7224 1.4452
59 A' 3246.8509 10.7160
60 A' 3651.3776 31.0148
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK