WebMO Job Summary

262040: C9H10O3Br(+1) bromination 4′-methoxyphenylacetic acid arenium, 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 C9H10BrO3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3148.69806716 Hartree
ZPE 0.177288 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3148.507742 Hartree
Enthalpy -3148.506798 Hartree
Free Energy -3148.562599 Hartree
Cv 46.878 cal/mol-K
Entropy 117.445 cal/mol-K
Dipole Moment 3.3553 Debye
Server class (262985)
CPU time 24980.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3148.56806523  
1 -3148.63939337  
2 -3148.68415858  
3 -3148.69421519  
4 -3148.69703546  
5 -3148.69742361  
6 -3148.69715552  
7 -3148.69768200  
8 -3148.69783671  
9 -3148.69803275  
10 -3148.69805240  
11 -3148.69806400  
12 -3148.69806630  
13 -3148.69806711  
14 -3148.69806716  
15 -3148.69806716  
16 -3148.69806716  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.97194 0.03242042867
b 0.31241 0.01042087590
c 0.24713 0.00824336948

Partial Charges

Atom Symbol Charge
1 C -0.321754  
2 C 0.755542  
3 C -0.487899  
4 C 0.147921  
5 C 0.217252  
6 C -0.100673  
7 C -0.390078  
8 H 0.154910  
9 Br 0.111439  
10 H 0.199071  
11 O -0.278036  
12 C -0.157179  
13 H 0.187995  
14 H 0.179508  
15 H 0.182845  
16 H 0.138667  
17 H 0.162531  
18 C 0.418985  
19 O -0.442369  
20 O -0.359558  
21 H 0.320038  
22 H 0.162846  
23 H 0.197997  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 46.9875 1.0782
2 A 50.3049 3.8323
3 A 57.9129 2.9340
4 A 82.7025 3.5788
5 A 100.0734 2.9454
6 A 135.3509 10.3470
7 A 177.0911 1.5700
8 A 204.4978 4.1323
9 A 224.0404 0.8828
10 A 300.3241 3.1723
11 A 320.0166 1.3241
12 A 330.7975 0.3241
13 A 337.2470 4.7588
14 A 466.1411 7.5934
15 A 491.7820 9.7046
16 A 533.8463 13.2900
17 A 542.1155 53.8155
18 A 568.8823 39.0569
19 A 620.7880 9.1376
20 A 653.2221 53.4578
21 A 672.1106 78.3209
22 A 751.5576 1.5179
23 A 774.6215 12.6493
24 A 809.3976 8.5678
25 A 851.7306 12.9870
26 A 880.3644 17.3897
27 A 905.9781 4.2872
28 A 951.7677 51.9949
29 A 972.2131 28.6429
30 A 995.8265 11.1852
31 A 1017.0670 3.6905
32 A 1086.1163 13.1371
33 A 1092.3349 1.6929
34 A 1160.3538 1.6498
35 A 1169.4655 401.7567
36 A 1189.9200 13.3943
37 A 1204.5066 4.5697
38 A 1214.4981 70.2320
39 A 1219.7299 20.0670
40 A 1304.9798 8.6745
41 A 1322.0025 3.5901
42 A 1348.6299 114.3646
43 A 1386.9732 70.9841
44 A 1412.0283 157.3537
45 A 1417.5513 35.1399
46 A 1460.0749 45.2251
47 A 1469.4263 104.3094
48 A 1492.9037 6.2819
49 A 1496.8220 17.9523
50 A 1525.2340 374.9010
51 A 1573.1950 200.0370
52 A 1674.0060 82.6488
53 A 1783.9255 300.7595
54 A 3034.5651 1.0649
55 A 3060.5716 5.2159
56 A 3106.5340 1.1675
57 A 3107.8611 14.3008
58 A 3148.7908 1.8032
59 A 3188.5568 0.4324
60 A 3191.6465 3.2105
61 A 3201.3476 0.1550
62 A 3220.9192 4.2636
63 A 3728.3587 156.0153
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954