WebMO Job Summary

200965: C6H6OBr(+1) meta bromination of phenol arenium, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H6BrO(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2878.86003482 Hartree
ZPE 0.105735 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2878.746826 Hartree
Enthalpy -2878.745882 Hartree
Free Energy -2878.787759 Hartree
Cv 27.408 cal/mol-K
Entropy 88.138 cal/mol-K
Dipole Moment 5.9747 Debye
Server batch (203354)
CPU time 2007.1 sec

Geometry Sequence Energies

Step Energy  
0 -2878.73499827  
1 -2878.82484883  
2 -2878.78306522  
3 -2878.84739899  
4 -2878.85708195  
5 -2878.85968686  
6 -2878.85994419  
7 -2878.85998013  
8 -2878.85999889  
9 -2878.86001657  
10 -2878.86002983  
11 -2878.86003368  
12 -2878.86003447  
13 -2878.86003477  
14 -2878.86003482  
15 -2878.86003482  
16 -2878.86003482  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.69775 0.08998725378
b 0.87987 0.02934930404
c 0.72368 0.02413936644

Partial Charges

Atom Symbol Charge
1 C -0.297975  
2 C -0.061105  
3 C 0.405317  
4 C -0.119964  
5 C -0.095423  
6 C -0.033409  
7 H 0.248776  
8 H 0.230974  
9 H 0.230049  
10 O -0.591593  
11 H 0.447910  
12 H 0.254457  
13 H 0.288799  
14 Br 0.093188  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 69.7333 7.5817
2 A 104.5586 1.9931
3 A 234.9909 1.5153
4 A 295.6772 3.0990
5 A 352.9975 130.4194
6 A 408.6535 10.6133
7 A 430.1418 3.4996
8 A 499.1419 9.9850
9 A 511.6965 4.0835
10 A 604.0752 7.0982
11 A 644.2044 2.3280
12 A 801.2543 29.0784
13 A 817.4596 14.3064
14 A 895.2797 15.9584
15 A 953.2112 23.6730
16 A 989.4472 4.3203
17 A 996.9506 1.4329
18 A 1024.7866 1.2797
19 A 1047.5893 24.7283
20 A 1082.0860 4.8023
21 A 1167.6405 10.1170
22 A 1202.8162 220.6336
23 A 1213.2731 5.1610
24 A 1325.6816 58.8189
25 A 1361.7077 72.0403
26 A 1401.7099 40.7997
27 A 1462.4529 55.2676
28 A 1489.0626 110.2686
29 A 1605.6191 148.3440
30 A 1657.5172 50.0462
31 A 3109.9603 26.2737
32 A 3193.9361 1.3772
33 A 3234.6572 3.7675
34 A 3239.9297 14.5779
35 A 3246.6955 7.3690
36 A 3735.9168 150.2332
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN