WebMO Job Summary

163322: C8H8ONBr ortho-bromoacetanilide 1, 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 -3013.94125275 Hartree
ZPE 0.144398 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3013.786223 Hartree
Enthalpy -3013.785279 Hartree
Free Energy -3013.835807 Hartree
Cv 38.292 cal/mol-K
Entropy 106.345 cal/mol-K
Dipole Moment 1.9224 Debye
Server class (164202)
CPU time 22268.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3013.91267390  
1 -3013.93133167  
2 -3013.93171078  
3 -3013.93158865  
4 -3013.93183418  
5 -3013.93188563  
6 -3013.93200224  
7 -3013.93205941  
8 -3013.93226201  
9 -3013.92431687  
10 -3013.93281893  
11 -3013.93322695  
12 -3013.93460889  
13 -3013.93696740  
14 -3013.93932973  
15 -3013.94074098  
16 -3013.94114436  
17 -3013.94111125  
18 -3013.94123230  
19 -3013.94123708  
20 -3013.94123831  
21 -3013.94123936  
22 -3013.94124124  
23 -3013.94124341  
24 -3013.94124571  
25 -3013.94124878  
26 -3013.94125116  
27 -3013.94125257  
28 -3013.94125272  
29 -3013.94125275  
30 -3013.94125275  
31 -3013.94125275  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.94389 0.03148478138
b 0.64615 0.02155324401
c 0.38448 0.01282487233

Partial Charges

Atom Symbol Charge
1 C -0.649648  
2 C 0.667369  
3 N -0.277775  
4 C -0.338153  
5 C 1.281794  
6 C -0.778303  
7 C -0.009589  
8 C -0.327638  
9 C -0.090983  
10 H 0.159619  
11 H 0.091334  
12 H 0.089662  
13 H 0.118828  
14 Br -0.093421  
15 H 0.210412  
16 O -0.472974  
17 H 0.151266  
18 H 0.151256  
19 H 0.116944  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 28.3416 1.5760
2 A 44.6860 7.3341
3 A 83.2252 1.3777
4 A 125.1481 4.3807
5 A 151.3505 0.3952
6 A 225.0496 3.6059
7 A 278.1531 0.9264
8 A 278.3049 1.0340
9 A 371.6697 4.2447
10 A 407.3577 0.2711
11 A 446.5836 4.7395
12 A 538.7035 10.9037
13 A 546.3483 17.7184
14 A 562.5938 27.1200
15 A 635.1081 6.6028
16 A 655.9816 5.0853
17 A 693.4062 12.2022
18 A 721.6379 0.5121
19 A 763.4852 65.1915
20 A 849.4197 1.0116
21 A 881.6499 1.6293
22 A 958.1002 2.9598
23 A 964.5545 2.8753
24 A 996.4517 0.7989
25 A 1018.5964 18.7808
26 A 1033.1665 46.1670
27 A 1052.9038 5.8191
28 A 1069.6773 6.8350
29 A 1147.1073 0.4103
30 A 1188.0722 1.3413
31 A 1238.2683 75.8629
32 A 1263.3362 33.1117
33 A 1310.9648 2.1276
34 A 1322.8370 192.5910
35 A 1402.1155 37.7398
36 A 1464.8356 139.0974
37 A 1472.0528 6.6911
38 A 1489.7914 9.3235
39 A 1493.7514 20.8818
40 A 1556.3910 383.3440
41 A 1611.4995 37.7806
42 A 1630.5849 89.2117
43 A 1746.4400 219.6259
44 A 3043.8799 6.4623
45 A 3113.7289 2.9582
46 A 3116.5973 13.6128
47 A 3173.4976 2.6618
48 A 3187.5821 9.3116
49 A 3201.3468 3.9095
50 A 3239.6120 10.0317
51 A 3587.3114 60.0445
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST.