WebMO Job Summary

556782: C8H9ONBr(+1) meta brominated arenium acetanilide in water, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C8H9BrNO(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3011.74775384 Hartree
ZPE 0.156793 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3011.579936 Hartree
Enthalpy -3011.578992 Hartree
Free Energy -3011.630243 Hartree
Cv 39.488 cal/mol-K
Entropy 107.865 cal/mol-K
Dipole Moment 9.4943 Debye
Server batch (569845)
CPU time 7253.1 sec

Geometry Sequence Energies

Step Energy  
0 -3011.74703632  
1 -3011.74742250  
2 -3011.74766431  
3 -3011.74769533  
4 -3011.74768833  
5 -3011.74772683  
6 -3011.74774240  
7 -3011.74775149  
8 -3011.74775238  
9 -3011.74775266  
10 -3011.74775287  
11 -3011.74775339  
12 -3011.74775365  
13 -3011.74775384  
14 -3011.74775384  
15 -3011.74775384  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.39800 0.04663226051
b 0.42300 0.01410976123
c 0.34041 0.01135485536

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 43.2456 13.0659
2 A 46.0727 4.1239
3 A 81.6235 3.1478
4 A 93.0355 1.2408
5 A 115.8928 2.6842
6 A 193.8916 13.2042
7 A 266.3782 1.4724
8 A 287.4546 2.3163
9 A 336.5160 6.7294
10 A 363.7965 1.7418
11 A 411.2108 0.9177
12 A 508.6230 13.4972
13 A 526.8076 43.3124
14 A 568.0384 104.4905
15 A 609.0970 18.0185
16 A 622.4090 23.2023
17 A 651.0287 3.6828
18 A 668.6266 0.7438
19 A 803.9294 39.3456
20 A 834.9571 3.4934
21 A 916.3462 31.2688
22 A 955.1510 18.8697
23 A 960.6079 1.2499
24 A 996.8798 4.7774
25 A 1006.5747 9.1519
26 A 1027.8222 59.4188
27 A 1048.1386 1.0093
28 A 1052.2202 15.7903
29 A 1066.8623 13.3949
30 A 1102.0096 3.4972
31 A 1169.7616 1.7659
32 A 1213.1474 3.9681
33 A 1257.8399 128.3764
34 A 1280.8979 288.2262
35 A 1338.0484 55.6400
36 A 1372.3031 196.3888
37 A 1420.0947 35.0591
38 A 1445.4290 234.6120
39 A 1486.9545 196.1998
40 A 1487.6595 399.1737
41 A 1498.6031 19.0672
42 A 1575.4239 376.2321
43 A 1604.6984 161.3715
44 A 1645.7889 95.8288
45 A 1781.1278 256.2022
46 A 3067.7336 0.9761
47 A 3087.1307 52.7460
48 A 3131.5977 4.9931
49 A 3184.4603 7.3424
50 A 3216.8800 1.4251
51 A 3245.7021 2.4781
52 A 3257.2819 3.7589
53 A 3286.5726 40.1978
54 A 3603.6409 80.8267
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II