WebMO Job Summary

385056: C11H12O3 nucleophilic acyl substitution product C1 conformer 2, 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 C11H12O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -652.287488685 Hartree
ZPE 0.206720 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -652.066811 Hartree
Enthalpy -652.065867 Hartree
Free Energy -652.124036 Hartree
Cv 50.471 cal/mol-K
Entropy 122.427 cal/mol-K
Dipole Moment 3.9952 Debye
Server class (386639)
CPU time 21378.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -652.285852044  
1 -652.287312724  
2 -652.287455070  
3 -652.287209654  
4 -652.287481469  
5 -652.287486840  
6 -652.287487125  
7 -652.287487518  
8 -652.287488193  
9 -652.287488586  
10 -652.287488657  
11 -652.287488685  
12 -652.287488685  
13 -652.287488685  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.59430 0.05318012370
b 0.31835 0.01061901297
c 0.27926 0.00931511092

Partial Charges

Atom Symbol Charge
1 C -0.499506  
2 C 0.412729  
3 C 0.970389  
4 C -0.423811  
5 C -0.248750  
6 C 0.078596  
7 C -0.251072  
8 C -0.056800  
9 H 0.129468  
10 H 0.094055  
11 H 0.101749  
12 O -0.380903  
13 C 0.256764  
14 C -0.038421  
15 C -0.481475  
16 H 0.119076  
17 H 0.131663  
18 H 0.134227  
19 H 0.128617  
20 H 0.129088  
21 O -0.388176  
22 H 0.102822  
23 O -0.457470  
24 H 0.152172  
25 H 0.142482  
26 H 0.142484  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 17.3461 1.5376
2 A 41.6050 0.3119
3 A 43.8410 3.6556
4 A 60.6827 1.5782
5 A 93.3803 3.3020
6 A 148.9093 0.2322
7 A 153.3878 0.0075
8 A 183.4166 4.8201
9 A 208.3940 1.9081
10 A 229.3447 2.0595
11 A 270.5439 1.6569
12 A 325.2886 13.7824
13 A 366.6453 0.8851
14 A 387.5498 0.4607
15 A 435.3577 0.3531
16 A 489.0563 0.7290
17 A 503.0034 5.5432
18 A 573.7629 0.1608
19 A 586.7946 12.7081
20 A 611.8025 12.8299
21 A 628.2323 4.0555
22 A 682.2939 0.5356
23 A 700.4481 24.0179
24 A 728.5218 5.0669
25 A 807.7275 12.0169
26 A 812.0826 11.2717
27 A 861.2257 10.2414
28 A 908.1124 12.9508
29 A 921.7299 25.8942
30 A 944.6250 2.5441
31 A 959.0440 32.9887
32 A 1001.2201 0.5085
33 A 1015.1119 18.4502
34 A 1022.0740 1.1127
35 A 1048.2649 0.7550
36 A 1091.4573 86.1903
37 A 1093.7131 7.6789
38 A 1109.0629 8.4410
39 A 1112.5141 2.4136
40 A 1149.8371 595.8061
41 A 1186.2829 17.7868
42 A 1198.9366 125.8779
43 A 1276.0993 264.7469
44 A 1286.3269 0.0880
45 A 1315.5567 27.9854
46 A 1346.3047 0.9882
47 A 1381.6055 46.3133
48 A 1388.4065 45.3944
49 A 1424.0615 4.8639
50 A 1461.6527 23.6638
51 A 1463.7935 8.3323
52 A 1470.7423 14.1409
53 A 1480.2450 10.8404
54 A 1495.1555 8.1870
55 A 1503.1930 12.4319
56 A 1517.2964 14.8544
57 A 1619.5427 65.3925
58 A 1640.0212 1.8280
59 A 1742.0524 213.1329
60 A 1810.2056 195.1089
61 A 3032.8081 2.9157
62 A 3035.5808 11.3788
63 A 3043.5584 24.9872
64 A 3060.1513 2.4598
65 A 3087.8455 6.4093
66 A 3106.1856 19.9334
67 A 3112.4056 19.1732
68 A 3140.7780 10.9729
69 A 3176.7302 7.3249
70 A 3201.6297 1.0014
71 A 3201.9854 0.9698
72 A 3205.2303 5.0709
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT