WebMO Job Summary

105280: C10H11O2Br 1,2-ethanediol protected 4'-bromoacetophenone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C10H11BrO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3112.42407761 Hartree
ZPE 0.190241 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3112.221845 Hartree
Enthalpy -3112.220901 Hartree
Free Energy -3112.274763 Hartree
Cv 44.788 cal/mol-K
Entropy 113.362 cal/mol-K
Dipole Moment 2.0669 Debye
Server class (106036)
CPU time 29175 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3112.39993586  
1 -3112.41941419  
2 -3112.42108352  
3 -3112.42235074  
4 -3112.42265064  
5 -3112.42339279  
6 -3112.42358497  
7 -3112.42369671  
8 -3112.42374720  
9 -3112.42384344  
10 -3112.42393820  
11 -3112.42394809  
12 -3112.42396248  
13 -3112.42402916  
14 -3112.42405834  
15 -3112.42406762  
16 -3112.42407258  
17 -3112.42407653  
18 -3112.42407699  
19 -3112.42407750  
20 -3112.42407745  
21 -3112.42407755  
22 -3112.42407761  
23 -3112.42407761  
24 -3112.42407761  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.75935 0.05868559909
b 0.23714 0.00791013895
c 0.23534 0.00785009742

Partial Charges

Atom Symbol Charge
1 C 0.278814  
2 C 0.810179  
3 C -0.319147  
4 C -0.578482  
5 C 0.561242  
6 C -0.548035  
7 C -0.318995  
8 H 0.118244  
9 H 0.114055  
10 Br -0.056652  
11 H 0.114222  
12 H 0.115498  
13 C -0.398997  
14 H 0.137992  
15 H 0.139101  
16 H 0.140426  
17 O -0.359987  
18 C 0.008378  
19 C -0.006108  
20 O -0.398420  
21 H 0.111326  
22 H 0.110880  
23 H 0.112664  
24 H 0.111800  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 19.1047 2.7082
2 A 43.5069 0.4963
3 A 62.1498 0.3474
4 A 131.1486 1.3392
5 A 154.1729 0.5655
6 A 204.8139 1.2629
7 A 223.2475 0.2213
8 A 240.7456 3.0694
9 A 277.4062 0.1527
10 A 326.7388 3.2493
11 A 355.3704 0.8684
12 A 420.2283 0.5709
13 A 424.1210 20.9978
14 A 483.7425 3.7075
15 A 514.6059 9.5030
16 A 604.1595 13.3908
17 A 644.1982 0.7043
18 A 699.3843 2.6480
19 A 708.2997 3.9360
20 A 743.9450 3.1992
21 A 779.1544 5.6234
22 A 847.2274 8.8579
23 A 849.0001 30.9809
24 A 869.2851 3.3431
25 A 877.5884 38.6464
26 A 897.6036 30.0992
27 A 953.1888 21.8616
28 A 979.3143 0.5029
29 A 990.1331 0.0226
30 A 1029.9159 71.5275
31 A 1046.1186 59.0707
32 A 1054.7175 79.4351
33 A 1082.5372 14.0979
34 A 1102.6984 43.0255
35 A 1117.8386 20.4327
36 A 1142.1188 5.9255
37 A 1162.8658 9.0822
38 A 1201.5826 6.3697
39 A 1212.5838 157.5043
40 A 1231.3384 6.4458
41 A 1249.8623 57.6135
42 A 1258.2418 26.1937
43 A 1308.2605 0.0653
44 A 1328.9848 0.0554
45 A 1375.2533 0.2587
46 A 1378.4507 1.1164
47 A 1409.3395 16.9590
48 A 1422.1353 13.7165
49 A 1483.2847 0.2676
50 A 1484.5270 6.2198
51 A 1516.9220 3.1609
52 A 1519.6036 42.2776
53 A 1532.6072 0.9775
54 A 1606.9385 0.9543
55 A 1625.8175 19.7086
56 A 3019.0277 29.6833
57 A 3035.7307 66.2807
58 A 3047.8036 9.0042
59 A 3072.9312 27.3554
60 A 3111.0322 37.4720
61 A 3121.5417 8.7578
62 A 3125.7897 20.9833
63 A 3180.0027 1.0910
64 A 3185.4474 0.3151
65 A 3198.4281 2.8382
66 A 3200.4174 0.6319
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS