WebMO Job Summary

385211: C9H10ONBr 5-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 -3053.26787109 Hartree
ZPE 0.171863 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.083718 Hartree
Enthalpy -3053.082774 Hartree
Free Energy -3053.136836 Hartree
Cv 44.330 cal/mol-K
Entropy 113.782 cal/mol-K
Dipole Moment 5.7424 Debye
Server class (386794)
CPU time 8569.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.26764714  
1 -3053.26784583  
2 -3053.26786708  
3 -3053.26786937  
4 -3053.26787109  
5 -3053.26787109  
6 -3053.26787109  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.01507 0.03385909061
b 0.37852 0.01262606813
c 0.27666 0.00922838426

Partial Charges

Atom Symbol Charge
1 C -0.569340  
2 C 0.555157  
3 C 0.321811  
4 C -0.184567  
5 C 0.159978  
6 C -0.576143  
7 C -0.318295  
8 H 0.082328  
9 H 0.112174  
10 Br -0.052582  
11 H 0.189997  
12 N -0.330273  
13 C 0.680797  
14 C -0.623344  
15 H 0.152622  
16 H 0.152622  
17 H 0.109082  
18 O -0.471890  
19 H 0.207841  
20 H 0.130064  
21 H 0.135981  
22 H 0.135981  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 33.0945 9.1769
2 A" 39.0135 0.0670
3 A" 86.5989 0.8781
4 A" 103.1326 0.1985
5 A' 105.8052 1.9959
6 A" 189.9923 0.0971
7 A' 224.3697 2.2560
8 A" 233.8414 0.0253
9 A' 269.4224 3.6751
10 A' 298.3306 1.1995
11 A" 315.1138 0.4702
12 A' 356.0774 1.1329
13 A' 449.9895 1.8945
14 A" 456.3635 7.0755
15 A" 504.5965 44.1957
16 A' 547.7596 18.8341
17 A" 583.8376 9.3769
18 A' 617.0638 6.0549
19 A" 631.1155 0.0106
20 A' 668.0686 3.4250
21 A" 727.2097 0.1392
22 A' 797.1598 4.9478
23 A" 815.9922 26.9031
24 A' 890.6047 39.6194
25 A" 930.2199 14.7460
26 A" 952.4403 0.8883
27 A' 962.1872 0.6274
28 A' 1009.5743 14.7889
29 A' 1018.5290 37.0379
30 A" 1051.5851 5.4854
31 A" 1061.8767 1.3690
32 A' 1100.7142 4.7252
33 A' 1152.1910 6.4254
34 A' 1203.1242 7.1940
35 A' 1233.2624 61.0059
36 A' 1268.3368 108.9452
37 A' 1296.9013 50.1868
38 A' 1325.5419 33.7598
39 A' 1401.2967 29.9573
40 A' 1415.9531 3.1481
41 A' 1434.0328 131.2565
42 A" 1471.0819 7.1903
43 A' 1480.7397 98.3150
44 A' 1490.1486 11.5968
45 A" 1493.1765 7.6146
46 A' 1511.4903 21.4146
47 A' 1548.6335 323.6217
48 A' 1612.3196 140.9620
49 A' 1635.6211 27.7030
50 A' 1749.2494 206.9149
51 A' 3002.4014 33.0440
52 A" 3041.5210 16.7147
53 A' 3041.7806 9.0644
54 A' 3107.2223 12.6153
55 A' 3112.6177 14.0832
56 A" 3114.1844 2.8294
57 A' 3164.6523 12.2991
58 A' 3205.0157 0.9700
59 A' 3249.8110 17.5939
60 A' 3645.0636 30.1591
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST