WebMO Job Summary

163642: C8H8ONBr para-bromoacetanilide 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 -3013.94056566 Hartree
ZPE 0.144254 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3013.785600 Hartree
Enthalpy -3013.784656 Hartree
Free Energy -3013.835495 Hartree
Cv 38.443 cal/mol-K
Entropy 106.999 cal/mol-K
Dipole Moment 4.3781 Debye
Server class (164522)
CPU time 11009.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3013.93978277  
1 -3013.94032574  
2 -3013.94033130  
3 -3013.94035340  
4 -3013.94037215  
5 -3013.94039126  
6 -3013.94047400  
7 -3013.94053955  
8 -3013.94054283  
9 -3013.94055239  
10 -3013.94056265  
11 -3013.94056530  
12 -3013.94056556  
13 -3013.94056564  
14 -3013.94056566  
15 -3013.94056566  
16 -3013.94056566  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.54022 0.11808902811
b 0.27345 0.00912131018
c 0.25424 0.00848053356

Partial Charges

Atom Symbol Charge
1 C -0.637321  
2 C 0.674641  
3 N -0.369854  
4 C 0.654154  
5 C 0.242120  
6 C -0.743638  
7 C 0.719034  
8 C -0.477364  
9 C -0.619050  
10 H 0.076636  
11 H 0.113989  
12 Br -0.063036  
13 H 0.117317  
14 H 0.157867  
15 H 0.216415  
16 O -0.475290  
17 H 0.151641  
18 H 0.151643  
19 H 0.110095  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 28.7117 0.5365
2 A 44.6129 5.2545
3 A 61.3183 2.3893
4 A 124.6669 3.6615
5 A 147.0453 0.0467
6 A 231.0413 0.0379
7 A 253.9480 5.6676
8 A 328.3815 0.2646
9 A 371.9738 0.6292
10 A 403.6053 14.8388
11 A 419.4929 0.0496
12 A 511.6425 31.1005
13 A 520.1164 40.9773
14 A 565.9760 3.0226
15 A 626.0145 3.6778
16 A 646.2776 0.2630
17 A 698.4633 18.1708
18 A 711.0874 1.4620
19 A 816.9022 22.2809
20 A 848.2050 3.1594
21 A 854.7375 35.0326
22 A 947.7703 0.0000
23 A 961.1357 2.4578
24 A 986.6400 0.7430
25 A 1015.5374 22.4530
26 A 1025.7688 26.6836
27 A 1051.8098 5.8378
28 A 1088.8297 30.0097
29 A 1139.9607 11.2198
30 A 1204.9108 13.8368
31 A 1234.3989 35.7735
32 A 1261.0776 102.4161
33 A 1320.3823 80.2584
34 A 1333.2118 73.4378
35 A 1401.4705 34.3114
36 A 1422.4363 87.2072
37 A 1471.1623 7.2732
38 A 1489.4809 10.1833
39 A 1523.6416 84.2173
40 A 1541.3591 434.1875
41 A 1623.3617 57.2150
42 A 1630.1917 10.6224
43 A 1744.8074 237.8600
44 A 3042.5122 9.1640
45 A 3113.6539 14.7816
46 A 3114.1882 2.9117
47 A 3153.1090 12.7289
48 A 3196.6331 0.7601
49 A 3200.5303 1.0695
50 A 3242.1589 8.8072
51 A 3623.8335 21.6358
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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