WebMO Job Summary

379174: C8H8O2 4'-tribromomethylbenzoic acid, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H5Br3O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -8173.43099187 Hartree
ZPE 0.112893 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -8173.305088 Hartree
Enthalpy -8173.304144 Hartree
Free Energy -8173.362046 Hartree
Cv 45.176 cal/mol-K
Entropy 121.864 cal/mol-K
Dipole Moment 1.7507 Debye
Server batch (390358)
CPU time 1627.3 sec

Geometry Sequence Energies

Step Energy  
0 -8173.43099146  
1 -8173.43099178  
2 -8173.43099187  
3 -8173.43099187  
4 -8173.43099187  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.54393 0.01814355183
b 0.18502 0.00617160289
c 0.17726 0.00591275715

Partial Charges

Atom Symbol Charge
1 C -0.145331  
2 C 0.173823  
3 C -0.149680  
4 C -0.161355  
5 C 0.079771  
6 C -0.166246  
7 C -0.166195  
8 H 0.171537  
9 H 0.170998  
10 C 0.542106  
11 O -0.580726  
12 H 0.415899  
13 O -0.466611  
14 H 0.175350  
15 H 0.167356  
16 Br -0.015287  
17 Br -0.022705  
18 Br -0.022705  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 14.2775 0.2910
2 A" 48.8514 0.3444
3 A" 69.2427 0.7567
4 A' 97.1727 0.0593
5 A" 131.1400 0.0461
6 A' 145.2870 0.7971
7 A" 166.8473 0.1460
8 A' 169.5714 0.4780
9 A' 196.1989 1.8623
10 A' 242.4428 0.2807
11 A" 293.8670 5.0644
12 A' 309.9358 6.3544
13 A" 414.1344 0.2442
14 A' 417.6834 26.0850
15 A" 483.7148 0.0183
16 A' 504.4895 1.0725
17 A" 604.0327 127.8438
18 A' 631.8170 15.6358
19 A' 641.3190 10.2443
20 A" 645.7282 44.5007
21 A' 715.5121 100.4488
22 A" 718.3295 126.6688
23 A' 755.3502 79.9208
24 A" 782.1773 7.3635
25 A" 842.7149 0.4106
26 A' 864.2915 20.1445
27 A" 873.0015 1.8772
28 A" 978.0591 1.2834
29 A" 986.0010 0.2687
30 A' 1037.8960 10.9792
31 A' 1123.6467 137.9630
32 A' 1158.0223 2.1188
33 A' 1197.4302 29.9611
34 A' 1209.4955 225.7721
35 A' 1238.5672 58.3744
36 A' 1345.2257 0.1730
37 A' 1359.5102 4.0721
38 A' 1396.5758 146.3011
39 A' 1450.7215 50.7973
40 A' 1548.5048 2.7953
41 A' 1621.0966 10.3284
42 A' 1664.7040 21.4345
43 A' 1823.8139 310.0554
44 A' 3219.8226 0.7395
45 A' 3232.9474 0.5095
46 A' 3234.9815 1.1347
47 A' 3248.9426 0.8436
48 A' 3699.1567 89.1903
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.