WebMO Job Summary

385210: C9H10ONBr 6-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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3053.26514447 Hartree
ZPE 0.171799 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.081136 Hartree
Enthalpy -3053.080192 Hartree
Free Energy -3053.133349 Hartree
Cv 44.258 cal/mol-K
Entropy 111.879 cal/mol-K
Dipole Moment 2.4338 Debye
Server class (386793)
CPU time 23611.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.26426313  
1 -3053.26449776  
2 -3053.26490503  
3 -3053.26501728  
4 -3053.26509645  
5 -3053.26512761  
6 -3053.26513360  
7 -3053.26513481  
8 -3053.26513562  
9 -3053.26513626  
10 -3053.26513693  
11 -3053.26513755  
12 -3053.26513851  
13 -3053.26514025  
14 -3053.26514256  
15 -3053.26514346  
16 -3053.26514426  
17 -3053.26514446  
18 -3053.26514447  
19 -3053.26514447  
20 -3053.26514447  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.78775 0.02627651160
b 0.62088 0.02071032754
c 0.36769 0.01226481822

Partial Charges

Atom Symbol Charge
1 C -0.486175  
2 C 0.347916  
3 C -0.314332  
4 C 0.705123  
5 C -0.326268  
6 C -0.274313  
7 C -0.129071  
8 H 0.084057  
9 H 0.089427  
10 H 0.115132  
11 Br -0.064265  
12 N -0.253198  
13 C 0.438755  
14 C -0.524400  
15 H 0.148745  
16 H 0.155448  
17 H 0.114383  
18 O -0.463763  
19 H 0.210895  
20 H 0.115178  
21 H 0.182299  
22 H 0.128430  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 44.7349 0.1492
2 A 66.0923 4.6005
3 A 75.3162 0.1454
4 A 85.5301 5.8786
5 A 144.2368 4.6798
6 A 168.6003 2.2598
7 A 200.1446 0.5717
8 A 223.8801 2.7337
9 A 275.8721 1.9102
10 A 304.3224 2.2253
11 A 328.5573 1.4087
12 A 364.2771 2.7055
13 A 473.9504 4.3613
14 A 512.7149 64.3311
15 A 518.6683 8.6373
16 A 523.6150 2.9271
17 A 554.1148 7.6840
18 A 588.3214 13.5341
19 A 625.3322 0.1297
20 A 692.0126 19.2624
21 A 743.8098 6.5999
22 A 781.0970 37.8369
23 A 821.6537 14.0833
24 A 875.6315 12.6249
25 A 908.2051 0.0941
26 A 963.9159 5.2251
27 A 979.2741 0.7478
28 A 1014.9773 13.4964
29 A 1018.0192 10.9190
30 A 1053.9887 7.9055
31 A 1066.4741 3.1374
32 A 1108.9254 7.7530
33 A 1158.2550 15.1158
34 A 1200.3608 6.7876
35 A 1235.5577 57.4433
36 A 1254.3341 64.1085
37 A 1284.7397 24.6854
38 A 1307.0228 80.9395
39 A 1400.1404 33.8637
40 A 1414.8860 3.2261
41 A 1454.9518 23.0205
42 A 1469.3320 42.7469
43 A 1475.0115 42.1260
44 A 1486.6195 57.0992
45 A 1489.3285 32.8301
46 A 1504.3797 15.2710
47 A 1525.2695 172.6079
48 A 1602.0134 16.7817
49 A 1630.0655 4.6067
50 A 1754.2544 208.1863
51 A 3035.2642 21.5628
52 A 3042.1165 6.4806
53 A 3090.7029 8.3132
54 A 3103.6994 9.6570
55 A 3108.7330 12.1199
56 A 3129.8053 6.3061
57 A 3166.7306 5.0786
58 A 3183.0921 11.6422
59 A 3204.2794 2.2847
60 A 3593.7096 30.0300
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB