WebMO Job Summary

261949: C8H7OBr 2'-bromoacetophenone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C8H7BrO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2958.54123845 Hartree
ZPE 0.126924 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2958.404974 Hartree
Enthalpy -2958.404030 Hartree
Free Energy -2958.450417 Hartree
Cv 34.000 cal/mol-K
Entropy 97.630 cal/mol-K
Dipole Moment 2.8002 Debye
Server class (262894)
CPU time 9438.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2958.53973561  
1 -2958.53980778  
2 -2958.53972336  
3 -2958.54012865  
4 -2958.53958881  
5 -2958.53990466  
6 -2958.54037180  
7 -2958.54070312  
8 -2958.54106675  
9 -2958.54085585  
10 -2958.54071575  
11 -2958.54050859  
12 -2958.54108138  
13 -2958.54120595  
14 -2958.54123289  
15 -2958.54123763  
16 -2958.54123845  
17 -2958.54123845  
18 -2958.54123845  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.16293 0.03879116932
b 0.88750 0.02960381345
c 0.52615 0.01755047487

Partial Charges

Atom Symbol Charge
1 C -0.608498  
2 C 0.319890  
3 C 0.763836  
4 C -0.454864  
5 C -0.113049  
6 C -0.077867  
7 C -0.335038  
8 C 0.113222  
9 Br -0.079733  
10 H 0.120971  
11 H 0.095029  
12 H 0.093881  
13 H 0.118914  
14 O -0.417500  
15 H 0.151230  
16 H 0.142912  
17 H 0.166666  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 46.4764 5.0968
2 A 108.1453 1.2599
3 A 143.5395 0.4739
4 A 164.7356 0.3916
5 A 187.5101 2.1116
6 A 268.1651 0.9502
7 A 292.3119 2.9343
8 A 373.0253 4.8422
9 A 412.0821 1.1751
10 A 474.8561 6.3612
11 A 536.1541 3.1986
12 A 591.2435 11.8200
13 A 616.3734 11.4224
14 A 665.1231 7.2345
15 A 741.7156 9.0594
16 A 750.5443 8.6759
17 A 772.4534 48.0918
18 A 886.0030 0.1319
19 A 970.4113 2.7529
20 A 981.0432 18.7158
21 A 999.2513 0.6192
22 A 1036.3490 30.2321
23 A 1040.0139 13.7458
24 A 1057.4937 3.0545
25 A 1105.4855 14.1477
26 A 1143.9229 2.3399
27 A 1189.0321 0.7112
28 A 1251.8566 97.7914
29 A 1295.4288 55.6065
30 A 1311.4614 11.1574
31 A 1388.7827 31.4649
32 A 1461.8070 22.8973
33 A 1467.3759 21.0615
34 A 1479.3846 10.2537
35 A 1493.8134 15.1355
36 A 1597.1594 8.5546
37 A 1623.1118 29.6593
38 A 1742.2441 207.4736
39 A 3046.8016 0.9499
40 A 3110.8329 5.5346
41 A 3133.9334 9.9918
42 A 3171.9727 2.0323
43 A 3185.1170 5.9081
44 A 3196.7857 3.3613
45 A 3201.8486 4.1918
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon