WebMO Job Summary

385175: C9H10ONBr 5-bromo-2-methylacetanilide H2O MINIMUM, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C9H10BrNO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -3053.27959863 Hartree
ZPE 0.172031 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.095414 Hartree
Enthalpy -3053.094470 Hartree
Free Energy -3053.147993 Hartree
Cv 44.154 cal/mol-K
Entropy 112.649 cal/mol-K
Dipole Moment 8.0661 Debye
Server class (386758)
CPU time 7109.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.27959821  
1 -3053.27959863  
2 -3053.27959863  
3 -3053.27959863  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.01575 0.03388177297
b 0.37791 0.01260572072
c 0.27638 0.00921904446

Partial Charges

Atom Symbol Charge
1 C -0.580761  
2 C 0.542071  
3 C 0.300107  
4 C -0.202789  
5 C 0.163766  
6 C -0.581245  
7 C -0.338545  
8 H 0.109519  
9 H 0.131047  
10 Br -0.071947  
11 H 0.179740  
12 N -0.318056  
13 C 0.718004  
14 C -0.634456  
15 H 0.156521  
16 H 0.156521  
17 H 0.140356  
18 O -0.571381  
19 H 0.250494  
20 H 0.140838  
21 H 0.155098  
22 H 0.155098  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 29.1819 17.8726
2 A" 56.8551 1.4052
3 A" 98.3994 0.7691
4 A" 103.9622 0.4703
5 A' 106.4379 3.5369
6 A" 206.4832 0.5029
7 A' 226.3413 4.2142
8 A" 237.9836 0.0325
9 A' 269.3215 7.2678
10 A' 299.0013 2.8234
11 A" 319.6054 1.0468
12 A' 359.0134 1.8954
13 A' 451.2806 3.4330
14 A" 456.8489 13.5223
15 A' 549.1634 30.6470
16 A" 550.7747 66.2266
17 A" 588.8501 41.1793
18 A' 612.9277 14.0416
19 A" 637.8715 1.4436
20 A' 667.0179 4.3353
21 A" 729.4221 0.0926
22 A' 796.6073 10.7592
23 A" 817.3340 46.7020
24 A' 887.0669 75.9815
25 A" 914.2199 33.7966
26 A" 961.0573 0.4491
27 A' 965.4348 2.1032
28 A' 1014.2645 34.3560
29 A' 1028.1038 39.2999
30 A" 1054.2971 11.9596
31 A" 1063.6986 4.2729
32 A' 1097.3606 6.6369
33 A' 1150.2178 14.4866
34 A' 1201.3079 13.1315
35 A' 1235.4510 31.9287
36 A' 1270.9230 227.6995
37 A' 1295.0206 101.1286
38 A' 1326.9816 98.6595
39 A' 1398.4861 43.4910
40 A' 1415.4205 4.8906
41 A' 1427.7704 223.7374
42 A" 1464.7993 12.5513
43 A' 1475.1239 179.5418
44 A' 1481.6961 39.6077
45 A" 1487.2505 11.8895
46 A' 1509.0587 94.3832
47 A' 1544.9800 505.7815
48 A' 1608.0083 267.9749
49 A' 1632.7244 51.6504
50 A' 1697.1442 368.1048
51 A' 3014.6986 37.4184
52 A' 3047.9871 6.3821
53 A" 3057.2257 20.3622
54 A" 3111.2877 5.5199
55 A' 3113.8904 19.5404
56 A' 3127.4388 21.0690
57 A' 3172.2577 16.2818
58 A' 3205.2205 2.2672
59 A' 3253.5755 22.0506
60 A' 3630.8870 84.7317
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE.