WebMO Job Summary

146497: C12H16O 2′-isobutylacetophenone, 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 C12H16O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -542.309737874 Hartree
ZPE 0.249798 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -542.046610 Hartree
Enthalpy -542.045666 Hartree
Free Energy -542.100267 Hartree
Cv 50.659 cal/mol-K
Entropy 114.918 cal/mol-K
Dipole Moment 2.7282 Debye
Server class (147469)
CPU time 25867.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -542.273738000  
1 -542.305723181  
2 -542.308289523  
3 -542.308896265  
4 -542.309187908  
5 -542.309572914  
6 -542.309626698  
7 -542.309633210  
8 -542.309645866  
9 -542.309667040  
10 -542.309684337  
11 -542.309709234  
12 -542.309735172  
13 -542.309735345  
14 -542.309737810  
15 -542.309737755  
16 -542.309737857  
17 -542.309737874  
18 -542.309737874  
19 -542.309737874  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.01059 0.03370965390
b 0.66765 0.02227040682
c 0.43524 0.01451804368

Partial Charges

Atom Symbol Charge
1 C -0.737751  
2 C 0.942116  
3 C 0.797521  
4 C -0.413600  
5 C -0.248472  
6 C -0.300407  
7 C -0.326206  
8 H 0.087024  
9 H 0.090336  
10 H 0.086074  
11 H 0.092633  
12 C 0.246799  
13 O -0.439039  
14 C -0.626332  
15 H 0.141794  
16 H 0.142498  
17 H 0.150722  
18 C 0.401942  
19 C -0.546327  
20 H 0.124687  
21 H 0.113007  
22 H 0.113799  
23 C -0.553554  
24 H 0.126785  
25 H 0.112268  
26 H 0.111674  
27 H 0.079934  
28 H 0.102214  
29 H 0.127862  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 29.8194 2.8124
2 A 50.7136 0.3979
3 A 79.5829 1.0912
4 A 99.0677 1.1238
5 A 143.8628 0.3117
6 A 172.8760 0.0413
7 A 224.9994 1.1894
8 A 229.4776 0.1902
9 A 256.9463 0.5288
10 A 259.2560 2.6165
11 A 293.7130 0.2157
12 A 345.9249 0.5018
13 A 391.2155 0.1338
14 A 395.0388 0.4885
15 A 426.8298 0.6873
16 A 440.1148 0.1467
17 A 486.5274 1.3922
18 A 523.2280 6.6592
19 A 603.3616 16.1832
20 A 611.8098 3.2786
21 A 627.2573 13.7926
22 A 713.1843 2.4559
23 A 752.6717 19.0932
24 A 774.1580 30.4665
25 A 825.6339 1.2156
26 A 837.8442 1.3641
27 A 888.0922 1.2397
28 A 896.7934 0.8079
29 A 930.6244 1.3706
30 A 947.4073 3.5425
31 A 959.7230 36.9172
32 A 966.8882 0.6850
33 A 968.3362 1.7455
34 A 999.8584 0.1751
35 A 1043.6457 1.4252
36 A 1061.1581 2.2685
37 A 1090.5947 6.4525
38 A 1102.1962 3.2590
39 A 1131.7648 4.4941
40 A 1165.6852 3.5848
41 A 1186.0021 15.8862
42 A 1193.0476 2.4580
43 A 1213.6537 9.0341
44 A 1238.7643 28.6648
45 A 1264.3156 124.9974
46 A 1318.5789 9.5340
47 A 1324.7334 1.0831
48 A 1335.9060 6.3210
49 A 1365.2918 2.0172
50 A 1374.1127 2.2296
51 A 1385.9326 34.9929
52 A 1400.3905 7.6919
53 A 1420.1067 5.6181
54 A 1471.7782 8.8104
55 A 1478.9485 8.1556
56 A 1482.7482 7.8299
57 A 1483.9867 5.4701
58 A 1491.7320 2.6405
59 A 1495.4722 5.3041
60 A 1503.7205 1.3520
61 A 1511.5231 10.0405
62 A 1513.5725 20.8033
63 A 1602.6507 21.1248
64 A 1637.8703 17.9974
65 A 1729.4331 207.1043
66 A 3008.8538 24.5158
67 A 3010.9161 9.9582
68 A 3014.2198 55.8514
69 A 3034.9087 3.1020
70 A 3045.6164 7.0254
71 A 3064.9215 3.2127
72 A 3077.4265 73.0117
73 A 3085.6001 21.9757
74 A 3086.9995 36.2080
75 A 3092.7153 7.5738
76 A 3098.8647 14.9598
77 A 3138.7294 10.3667
78 A 3159.5728 2.9292
79 A 3171.7317 10.5301
80 A 3183.3224 17.3059
81 A 3201.9059 8.7230
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON