WebMO Job Summary

163643: C8H8ONBr meta-bromoacetanilide 1 C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C8H8BrNO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3013.94034336 Hartree
ZPE 0.144211 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3013.785442 Hartree
Enthalpy -3013.784498 Hartree
Free Energy -3013.835379 Hartree
Cv 38.451 cal/mol-K
Entropy 107.088 cal/mol-K
Dipole Moment 5.2610 Debye
Server class (164523)
CPU time 11703.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3013.93786153  
1 -3013.94015789  
2 -3013.94015011  
3 -3013.94017390  
4 -3013.94019545  
5 -3013.94024162  
6 -3013.94027137  
7 -3013.94031784  
8 -3013.94033090  
9 -3013.94033311  
10 -3013.94033878  
11 -3013.94034251  
12 -3013.94034307  
13 -3013.94034330  
14 -3013.94034336  
15 -3013.94034336  
16 -3013.94034336  
17 -3013.94034336  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.41609 0.04723567796
b 0.40238 0.01342195206
c 0.31395 0.01047224477

Partial Charges

Atom Symbol Charge
1 C -0.638003  
2 C 0.689469  
3 N -0.364129  
4 C 0.664003  
5 C 0.024344  
6 C 0.220561  
7 C -0.512094  
8 C -0.022589  
9 C -0.635547  
10 H 0.072808  
11 H 0.090023  
12 H 0.115106  
13 Br -0.050659  
14 H 0.187027  
15 H 0.216620  
16 O -0.471625  
17 H 0.152191  
18 H 0.152176  
19 H 0.110319  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 26.4728 0.6353
2 A 42.2639 8.4770
3 A 85.1427 1.1367
4 A 104.7004 1.9811
5 A 169.5502 0.1958
6 A 240.7062 5.1706
7 A 255.2614 0.2448
8 A 303.7367 1.0136
9 A 341.1800 2.8651
10 A 389.7116 0.4474
11 A 447.7205 6.8653
12 A 521.5297 47.5043
13 A 538.6874 17.6236
14 A 566.5872 0.6796
15 A 630.5917 0.7080
16 A 666.4473 4.7150
17 A 692.5294 24.3413
18 A 693.0768 18.0471
19 A 781.1005 43.2195
20 A 885.5415 0.0178
21 A 887.4308 35.1349
22 A 926.9209 15.7934
23 A 959.0098 0.4624
24 A 971.8905 0.0147
25 A 1013.0915 6.0278
26 A 1017.7780 33.7556
27 A 1051.9726 5.8685
28 A 1090.4105 15.6517
29 A 1122.3918 0.3727
30 A 1195.2379 7.9213
31 A 1231.1930 54.6335
32 A 1261.2523 100.5383
33 A 1299.6399 66.2687
34 A 1344.0614 24.4404
35 A 1401.3843 31.2003
36 A 1443.1808 178.9518
37 A 1471.1675 7.2970
38 A 1489.9446 9.7338
39 A 1505.6001 31.0710
40 A 1545.9334 365.2108
41 A 1620.1293 93.7867
42 A 1631.5264 84.6038
43 A 1747.9194 209.7164
44 A 3042.7065 8.7893
45 A 3113.8805 14.1194
46 A 3114.5744 2.8854
47 A 3155.5155 9.6305
48 A 3180.4246 9.6615
49 A 3207.5515 1.1249
50 A 3250.8190 16.3354
51 A 3624.0639 22.0118
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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