WebMO Job Summary

225163: C7H7Cl benzyl bromide (acetonitrile), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile)
Method B3LYP
Stoichiometry C7H7Br
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2845.1913261 Hartree
ZPE 0.118617 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2845.065595 Hartree
Enthalpy -2845.064650 Hartree
Free Energy -2845.106267 Hartree
Cv 26.321 cal/mol-K
Entropy 87.591 cal/mol-K
Dipole Moment 3.1941 Debye
Server class (226167)
CPU time 1953.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2845.18328666  
1 -2845.19051229  
2 -2845.19113251  
3 -2845.19131394  
4 -2845.19132509  
5 -2845.19132610  
6 -2845.19132610  
7 -2845.19132610  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.89570 0.12994656457
b 0.64604 0.02154957481
c 0.60723 0.02025501255

Partial Charges

Atom Symbol Charge
1 C -0.495307  
2 C 1.021445  
3 C -0.452736  
4 C -0.138219  
5 C -0.082996  
6 C -0.138219  
7 C -0.452736  
8 H 0.110678  
9 H 0.109411  
10 H 0.109267  
11 H 0.109411  
12 H 0.110678  
13 Br -0.156448  
14 H 0.172886  
15 H 0.172886  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 53.1189 1.1877
2 A' 89.2361 2.2524
3 A' 227.2724 7.6451
4 A" 335.9082 2.1684
5 A" 413.3394 0.0022
6 A' 441.3977 25.3324
7 A' 539.7965 95.5655
8 A' 583.9086 70.4911
9 A" 635.4672 0.1384
10 A' 705.4341 68.9877
11 A' 775.2831 30.2425
12 A' 822.4748 15.8036
13 A" 854.8792 0.0001
14 A" 879.0854 0.7618
15 A' 938.9232 2.9480
16 A" 988.1782 0.0169
17 A' 1008.9566 0.0403
18 A' 1018.8722 0.7294
19 A' 1047.3721 5.8211
20 A" 1091.2352 12.8122
21 A" 1139.0993 0.4901
22 A" 1179.8848 0.0819
23 A' 1200.3104 5.9190
24 A' 1222.8459 71.9507
25 A' 1236.1027 69.5995
26 A" 1330.7029 1.3504
27 A" 1367.1540 0.6759
28 A' 1482.9191 3.5966
29 A" 1487.7705 10.3831
30 A' 1529.7590 5.0109
31 A" 1618.1889 0.4946
32 A' 1637.1411 1.3014
33 A' 3120.8370 7.8979
34 A' 3162.9466 5.3511
35 A" 3165.0300 2.7693
36 A' 3173.4190 10.1924
37 A" 3181.6995 37.2006
38 A" 3189.8542 0.6849
39 A' 3191.0261 18.1987
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL.