WebMO Job Summary

567362: 2. 4-bromobenzoic acid (C7H5O2Br), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry C7H5BrO2
Symmetry CS
Basis CC-pVTZ
RM062X Energy -2994.45764852 Hartree
ZPE 0.106788 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2994.342430 Hartree
Enthalpy -2994.341486 Hartree
Free Energy -2994.385997 Hartree
Cv 31.039 cal/mol-K
Entropy 93.680 cal/mol-K
Dipole Moment 1.4244 Debye
Server chem344 (2213751)
CPU time 20911.1 sec

Geometry Sequence Energies

Step Energy  
0 -2994.45678138  
1 -2994.45761620  
2 -2994.45764646  
3 -2994.45764852  
4 -2994.45764852  
5 -2994.45764852  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.90732 0.13033416604
b 0.37102 0.01237589506
c 0.33884 0.01130248580

Partial Charges

Atom Symbol Charge
1 C 0.019965  
2 C -0.115885  
3 C -0.078086  
4 C -0.080111  
5 C -0.059935  
6 C -0.128373  
7 H 0.140588  
8 H 0.145515  
9 C 0.348814  
10 O -0.318421  
11 H 0.271387  
12 O -0.347439  
13 H 0.141097  
14 H 0.138715  
15 Br -0.077832  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 73.7046 0.9816
2 A" 81.0170 0.1343
3 A' 159.1221 1.0597
4 A' 252.5869 0.2888
5 A" 257.7426 0.2548
6 A' 290.9994 1.0350
7 A" 423.6249 0.1450
8 A' 473.7415 27.6893
9 A" 481.6252 29.1374
10 A' 513.9443 6.0051
11 A" 599.1812 56.4541
12 A' 641.4702 1.2888
13 A' 676.1551 24.9930
14 A" 722.1277 32.7915
15 A" 794.8484 67.1625
16 A' 802.1734 49.1355
17 A" 873.6778 0.6226
18 A" 894.8971 15.7315
19 A" 1016.0811 0.1110
20 A" 1028.3254 0.0277
21 A' 1036.7450 41.4583
22 A' 1112.4634 29.3477
23 A' 1133.6698 91.4453
24 A' 1144.5482 37.0413
25 A' 1204.0874 103.3340
26 A' 1227.6237 134.7503
27 A' 1326.5569 3.1576
28 A' 1338.8808 3.2341
29 A' 1402.0620 181.8777
30 A' 1452.1310 38.5225
31 A' 1540.9608 14.5868
32 A' 1657.2170 4.7353
33 A' 1674.8095 96.5094
34 A' 1860.7658 390.9288
35 A' 3209.0883 0.9257
36 A' 3211.8276 0.0523
37 A' 3226.6617 0.1191
38 A' 3230.1395 0.1927
39 A' 3827.3201 139.6255
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON.