WebMO Job Summary

147292: C8H9ONBr(+1) ortho bromination arenium acetanilide, 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 C8H9BrNO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3014.25404859 Hartree
ZPE 0.155910 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3014.087272 Hartree
Enthalpy -3014.086328 Hartree
Free Energy -3014.136378 Hartree
Cv 39.383 cal/mol-K
Entropy 105.340 cal/mol-K
Dipole Moment 6.5504 Debye
Server class (148186)
CPU time 16494.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3014.14708636  
1 -3014.19505922  
2 -3014.19311735  
3 -3014.23495408  
4 -3014.24892494  
5 -3014.24837968  
6 -3014.24808590  
7 -3014.24304464  
8 -3014.24893133  
9 -3014.25355850  
10 -3014.25382423  
11 -3014.25334617  
12 -3014.25391758  
13 -3014.25402742  
14 -3014.25404568  
15 -3014.25404789  
16 -3014.25404837  
17 -3014.25404847  
18 -3014.25404851  
19 -3014.25404854  
20 -3014.25404856  
21 -3014.25404858  
22 -3014.25404859  
23 -3014.25404859  
24 -3014.25404859  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.04320 0.03479740641
b 0.68867 0.02297155854
c 0.47816 0.01594970078

Partial Charges

Atom Symbol Charge
1 C -0.624852  
2 C 0.571408  
3 N -0.278617  
4 C 0.655518  
5 C -0.663724  
6 C 0.120547  
7 C -0.165129  
8 C -0.203500  
9 C 0.200484  
10 Br 0.119412  
11 H 0.216020  
12 H 0.163956  
13 H 0.142941  
14 H 0.154119  
15 H 0.127074  
16 H 0.280548  
17 O -0.352031  
18 H 0.170288  
19 H 0.189408  
20 H 0.176131  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 53.6377 3.0594
2 A 74.0690 4.1807
3 A 97.8853 2.0994
4 A 102.6883 0.6587
5 A 131.9024 0.3303
6 A 192.8093 4.1006
7 A 196.1455 3.8493
8 A 317.0635 1.4340
9 A 334.7016 1.6236
10 A 350.4753 0.4996
11 A 462.0657 1.3262
12 A 525.3852 6.3392
13 A 534.9863 5.8227
14 A 583.4249 2.6131
15 A 607.2087 2.4628
16 A 655.1536 82.8863
17 A 688.9632 23.7207
18 A 743.0355 8.8625
19 A 779.9059 28.9318
20 A 786.6205 90.5453
21 A 875.1858 10.5212
22 A 899.5992 67.3300
23 A 958.1306 1.0875
24 A 992.0005 99.9297
25 A 1003.1233 12.1060
26 A 1018.0634 1.9726
27 A 1035.7177 1.2343
28 A 1054.4966 0.2030
29 A 1060.4564 4.7945
30 A 1097.2487 5.2509
31 A 1158.8041 438.3958
32 A 1207.6325 22.5177
33 A 1211.1048 4.3542
34 A 1301.3973 34.3509
35 A 1312.7707 13.5845
36 A 1404.4286 40.2569
37 A 1425.3192 46.3180
38 A 1453.2544 10.9832
39 A 1464.3887 18.6615
40 A 1475.1111 27.2870
41 A 1490.7720 621.3243
42 A 1507.0435 21.6082
43 A 1587.2967 126.5944
44 A 1661.6904 122.6783
45 A 1833.6365 147.9275
46 A 3034.7586 9.5295
47 A 3091.0955 0.2399
48 A 3116.2588 40.2305
49 A 3161.8517 0.7479
50 A 3177.0047 0.4552
51 A 3188.3753 1.7747
52 A 3198.7015 4.2220
53 A 3212.5966 3.3137
54 A 3548.9899 78.4566
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519