WebMO Job Summary

225133: C6H5OBr meta-bromination arenium phenoxide, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

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 -2881.0054848 Hartree
ZPE 0.090753 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2880.907293 Hartree
Enthalpy -2880.906349 Hartree
Free Energy -2880.948749 Hartree
Cv 26.585 cal/mol-K
Entropy 89.237 cal/mol-K
Dipole Moment 5.5432 Debye
Server class (226139)
CPU time 4513.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2880.91364882  
1 -2880.98894643  
2 -2880.99974336  
3 -2881.00424910  
4 -2881.00514209  
5 -2881.00535107  
6 -2881.00539192  
7 -2881.00542982  
8 -2881.00545174  
9 -2881.00547100  
10 -2881.00548317  
11 -2881.00548480  
12 -2881.00548480  
13 -2881.00548480  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.02343 0.10085076923
b 0.79544 0.02653302239
c 0.65411 0.02181876103

Partial Charges

Atom Symbol Charge
1 C 0.060459  
2 C -0.078422  
3 C 0.050859  
4 C 0.144931  
5 C -0.094494  
6 C -0.192853  
7 H 0.132798  
8 H 0.106350  
9 H 0.128030  
10 O -0.579894  
11 H 0.140658  
12 Br -0.018814  
13 H 0.200393  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 50.5322 3.0609
2 A 76.4592 5.4803
3 A 188.9824 0.9719
4 A 269.6782 6.1421
5 A 399.9478 3.2708
6 A 429.2779 9.7377
7 A 456.0657 4.1598
8 A 508.8376 4.0476
9 A 602.0746 5.1303
10 A 631.8291 22.8357
11 A 721.8510 24.1187
12 A 801.7179 32.7296
13 A 855.8405 32.6402
14 A 936.5522 3.0526
15 A 950.6252 1.3293
16 A 959.1491 52.0199
17 A 977.8388 9.6995
18 A 1007.0544 3.3203
19 A 1052.3671 27.1280
20 A 1100.1509 5.6524
21 A 1171.8499 3.7668
22 A 1270.3987 42.5196
23 A 1278.3306 19.0894
24 A 1358.4815 14.7593
25 A 1396.2744 9.0339
26 A 1477.0481 30.9240
27 A 1558.1210 8.8860
28 A 1626.6706 477.1726
29 A 2967.5586 30.9968
30 A 3161.2715 8.7901
31 A 3175.8402 4.2298
32 A 3199.3319 2.5266
33 A 3218.0961 1.7237
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA