WebMO Job Summary

385055: C11H12O3 nucleophilic acyl substitution product C1 conformer 1, 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 -652.28786969 Hartree
ZPE 0.206740 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -652.067188 Hartree
Enthalpy -652.066244 Hartree
Free Energy -652.124137 Hartree
Cv 50.464 cal/mol-K
Entropy 121.847 cal/mol-K
Dipole Moment 2.5490 Debye
Server class (386638)
CPU time 27515.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -652.286154107  
1 -652.286527664  
2 -652.286557194  
3 -652.286622318  
4 -652.286456385  
5 -652.287118948  
6 -652.287414970  
7 -652.286789925  
8 -652.287829332  
9 -652.287850487  
10 -652.287857450  
11 -652.287861315  
12 -652.287863639  
13 -652.287868154  
14 -652.287869126  
15 -652.287869643  
16 -652.287869690  
17 -652.287869690  
18 -652.287869690  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.67045 0.05572021428
b 0.31408 0.01047658110
c 0.27753 0.00925740433

Partial Charges

Atom Symbol Charge
1 C -0.526457  
2 C 0.501274  
3 C 0.776742  
4 C 0.445785  
5 C -0.061050  
6 C -0.000966  
7 C -0.277223  
8 C -0.869882  
9 H 0.097099  
10 H 0.091319  
11 H 0.104039  
12 O -0.375248  
13 C 0.266926  
14 C -0.041535  
15 C -0.481661  
16 H 0.118880  
17 H 0.129873  
18 H 0.135012  
19 H 0.132285  
20 H 0.128318  
21 O -0.398351  
22 H 0.132982  
23 O -0.462312  
24 H 0.151889  
25 H 0.141656  
26 H 0.140607  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.5736 0.7543
2 A 42.9620 0.4959
3 A 44.6600 6.6787
4 A 60.9069 2.2342
5 A 94.6192 2.2618
6 A 150.2667 0.0841
7 A 150.9795 0.1106
8 A 185.7729 1.9492
9 A 207.9199 0.3433
10 A 230.5286 1.1696
11 A 265.3836 2.9850
12 A 314.2887 6.6656
13 A 360.4202 4.5843
14 A 411.8003 6.6032
15 A 430.2609 0.3569
16 A 488.7120 1.3046
17 A 513.4179 5.7446
18 A 574.7177 2.7427
19 A 595.0111 29.3471
20 A 598.3712 0.1282
21 A 629.8946 1.4137
22 A 683.6610 0.6887
23 A 700.3603 25.5783
24 A 728.9468 6.0536
25 A 796.9290 15.9563
26 A 812.2076 9.5090
27 A 860.3763 14.7803
28 A 895.2486 38.2334
29 A 923.2918 0.5038
30 A 949.9888 20.7289
31 A 980.2676 20.9628
32 A 986.4159 0.2890
33 A 1016.1472 13.2697
34 A 1022.1789 0.1489
35 A 1048.0924 0.6515
36 A 1084.6910 3.0659
37 A 1092.1092 88.3051
38 A 1112.1279 1.5552
39 A 1117.3615 11.5389
40 A 1151.1862 610.6108
41 A 1187.6361 41.9960
42 A 1206.1773 69.0252
43 A 1276.2330 313.0326
44 A 1286.6657 0.1144
45 A 1305.4757 1.1350
46 A 1347.1495 1.8510
47 A 1382.3776 53.7457
48 A 1386.7854 32.2011
49 A 1423.8177 4.7175
50 A 1461.7476 19.8914
51 A 1469.6119 54.7271
52 A 1470.7300 28.4479
53 A 1479.6614 10.9166
54 A 1495.1524 8.0514
55 A 1503.2091 12.2457
56 A 1516.4949 22.8315
57 A 1620.4610 30.2568
58 A 1639.3896 10.2840
59 A 1740.4279 199.7703
60 A 1808.0014 191.9901
61 A 3033.5871 2.4897
62 A 3036.0903 10.8637
63 A 3043.2509 25.6860
64 A 3060.7644 2.1940
65 A 3088.7652 6.2958
66 A 3105.6752 20.2369
67 A 3112.1438 19.3858
68 A 3140.7528 11.1191
69 A 3176.2128 5.3590
70 A 3197.1792 7.5789
71 A 3205.2071 5.0900
72 A 3207.6556 1.9803
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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