WebMO Job Summary

124216: 21. 1-bromo-4-chlorobenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C6H4BrCl
Symmetry C2V
Basis 6-311+G(2d,p)
RM062X Energy -3265.37822901 Hartree
ZPE 0.081608 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3265.289792 Hartree
Enthalpy -3265.288848 Hartree
Free Energy -3265.328957 Hartree
Cv 24.864 cal/mol-K
Entropy 84.416 cal/mol-K
Dipole Moment 0.0628 Debye
Server batch (126655)
CPU time 2704.2 sec

Geometry Sequence Energies

Step Energy  
0 -3265.37820298  
1 -3265.37822715  
2 -3265.37822901  
3 -3265.37822901  
4 -3265.37822901  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.72200 0.19086537527
b 0.44281 0.01477055170
c 0.41100 0.01370948431

Partial Charges

Atom Symbol Charge
1 C -0.544786  
2 C 0.730974  
3 C -0.544786  
4 C -0.626321  
5 C 1.090454  
6 C -0.626321  
7 H 0.161288  
8 Cl -0.035214  
9 H 0.161288  
10 H 0.158910  
11 Br -0.084397  
12 H 0.158910  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 92.3653 0.2707
2 B2 193.9172 0.4831
3 A1 267.1889 0.1090
4 B1 290.1765 0.0942
5 B2 342.9596 0.1270
6 A2 425.3795 0.0000
7 B1 504.8633 18.2335
8 A1 509.5593 23.1041
9 B2 639.6872 0.0011
10 B1 738.0048 0.1778
11 A1 756.3724 0.3283
12 A2 848.7254 0.0000
13 B1 852.6764 52.9226
14 B1 985.0336 0.1121
15 A2 995.3260 0.0000
16 A1 1032.0094 71.7793
17 A1 1111.9153 43.6748
18 A1 1131.6223 40.7635
19 B2 1132.9717 4.9032
20 A1 1205.9307 0.2068
21 B2 1302.6835 0.5438
22 B2 1325.2720 0.0626
23 B2 1441.9181 8.8647
24 A1 1526.5094 104.2393
25 A1 1654.1283 0.1030
26 B2 1654.6863 0.0429
27 A1 3208.2163 0.0201
28 B2 3209.5132 0.0002
29 B2 3220.1955 0.4699
30 A1 3221.7796 0.0416
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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