WebMO Job Summary

225134: C6H5OBr ortho-bromination arenium phenoxide C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H5BrO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2881.07228168 Hartree
ZPE 0.093633 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2880.971604 Hartree
Enthalpy -2880.970660 Hartree
Free Energy -2881.011693 Hartree
Cv 25.562 cal/mol-K
Entropy 86.362 cal/mol-K
Dipole Moment 4.0780 Debye
Server class (226140)
CPU time 4327.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2880.99810504  
1 -2881.06086649  
2 -2881.06834367  
3 -2881.07085336  
4 -2881.07132573  
5 -2881.07171869  
6 -2881.07194257  
7 -2881.07214645  
8 -2881.07223078  
9 -2881.07227459  
10 -2881.07228041  
11 -2881.07228168  
12 -2881.07228168  
13 -2881.07228168  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.27112 0.07575640879
b 1.11175 0.03708398828
c 0.86394 0.02881793644

Partial Charges

Atom Symbol Charge
1 C 0.049912  
2 C 0.212186  
3 C -0.103786  
4 C -0.028788  
5 C -0.102576  
6 C -0.139121  
7 H 0.110100  
8 H 0.097919  
9 H 0.101610  
10 H 0.108319  
11 O -0.417349  
12 Br -0.046295  
13 H 0.157867  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 66.5151 2.3025
2 A 150.4180 1.3740
3 A 172.3872 1.6360
4 A 308.7174 9.4362
5 A 432.2046 3.7325
6 A 456.1355 6.5909
7 A 510.9093 12.4769
8 A 541.1339 4.8107
9 A 578.5386 8.6076
10 A 742.4898 77.0727
11 A 749.7185 5.9178
12 A 780.0605 7.7676
13 A 859.7752 1.5836
14 A 960.2502 4.9920
15 A 965.0242 0.9986
16 A 992.4856 1.6992
17 A 1013.4604 0.7579
18 A 1024.8035 3.9535
19 A 1130.5290 4.9126
20 A 1163.7813 19.4242
21 A 1198.6179 6.0333
22 A 1254.9572 18.5647
23 A 1325.2426 7.8540
24 A 1405.9149 4.1038
25 A 1448.2083 13.5899
26 A 1598.5827 15.7967
27 A 1682.6937 6.3324
28 A 1731.3874 241.2529
29 A 3133.5592 1.2335
30 A 3160.9411 7.0874
31 A 3174.3697 3.1766
32 A 3190.1240 7.9695
33 A 3196.3309 2.4503
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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