WebMO Job Summary

200964: C6H6OBr(+1) para 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 -2878.88904008 Hartree
ZPE 0.107233 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2878.774712 Hartree
Enthalpy -2878.773768 Hartree
Free Energy -2878.814867 Hartree
Cv 26.350 cal/mol-K
Entropy 86.500 cal/mol-K
Dipole Moment 6.3858 Debye
Server batch (203353)
CPU time 1566.5 sec

Geometry Sequence Energies

Step Energy  
0 -2878.83461397  
1 -2878.87331444  
2 -2878.88715610  
3 -2878.88841222  
4 -2878.88791947  
5 -2878.88877448  
6 -2878.88891621  
7 -2878.88903448  
8 -2878.88903921  
9 -2878.88903996  
10 -2878.88904008  
11 -2878.88904008  
12 -2878.88904008  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.73582 0.12461354181
b 0.73526 0.02452563366
c 0.68022 0.02268969688

Partial Charges

Atom Symbol Charge
1 C -0.277427  
2 C -0.048714  
3 C -0.143657  
4 C 0.408924  
5 C -0.111517  
6 C -0.053277  
7 H 0.243837  
8 H 0.235053  
9 O -0.513773  
10 H 0.469249  
11 H 0.214491  
12 H 0.244797  
13 H 0.277139  
14 Br 0.054875  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 63.8184 4.1982
2 A 168.5638 3.1213
3 A 187.3310 3.5756
4 A 346.0568 2.9081
5 A 388.1587 4.7147
6 A 430.0999 11.8206
7 A 516.3480 12.2316
8 A 569.9489 2.8923
9 A 598.1372 3.2883
10 A 634.5463 117.4191
11 A 752.6709 3.9803
12 A 811.3691 13.9769
13 A 818.9434 1.1242
14 A 867.8500 68.3692
15 A 910.9101 17.2603
16 A 989.1120 9.4124
17 A 1005.3917 0.5494
18 A 1024.2337 0.3211
19 A 1067.1492 9.2992
20 A 1090.4739 7.9861
21 A 1174.0411 74.1278
22 A 1204.9379 119.8055
23 A 1220.4920 39.2494
24 A 1363.7125 29.7915
25 A 1407.1661 8.0573
26 A 1415.2262 67.5410
27 A 1518.6983 197.7982
28 A 1541.2903 178.7828
29 A 1600.6964 16.2465
30 A 1689.7780 279.5283
31 A 3108.7537 19.1114
32 A 3207.3979 0.7484
33 A 3231.3290 3.2893
34 A 3235.0316 7.1003
35 A 3244.3520 8.8610
36 A 3665.6263 239.1191
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"