WebMO Job Summary

146496: C12H16O 3′-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 -542.315727914 Hartree
ZPE 0.249330 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -542.052845 Hartree
Enthalpy -542.051901 Hartree
Free Energy -542.107450 Hartree
Cv 50.857 cal/mol-K
Entropy 116.913 cal/mol-K
Dipole Moment 3.7009 Debye
Server class (147468)
CPU time 19597.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -542.281499741  
1 -542.312786939  
2 -542.315381295  
3 -542.315648376  
4 -542.315714249  
5 -542.315721822  
6 -542.315725356  
7 -542.315726998  
8 -542.315727495  
9 -542.315727696  
10 -542.315727749  
11 -542.315727848  
12 -542.315727914  
13 -542.315727914  
14 -542.315727914  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.47404 0.04916868189
b 0.41520 0.01384958123
c 0.35118 0.01171410390

Partial Charges

Atom Symbol Charge
1 C -0.450868  
2 C 0.416704  
3 C -0.395539  
4 C -0.241646  
5 C 0.062698  
6 C 0.738289  
7 C -0.657680  
8 H 0.093028  
9 C 0.312685  
10 O -0.467347  
11 C -0.492296  
12 H 0.150294  
13 H 0.140248  
14 H 0.140260  
15 H 0.126349  
16 H 0.089832  
17 H 0.088458  
18 C 0.427556  
19 C -0.543608  
20 H 0.132286  
21 H 0.115751  
22 H 0.116497  
23 C -0.542742  
24 H 0.116772  
25 H 0.118839  
26 H 0.118044  
27 H 0.061710  
28 H 0.110556  
29 H 0.114872  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 31.6477 0.0835
2 A 43.7072 4.7186
3 A 57.7506 0.3984
4 A 96.7581 0.5909
5 A 151.9694 0.0814
6 A 155.6813 0.0171
7 A 182.0413 2.7676
8 A 225.1783 0.1091
9 A 248.6404 0.3781
10 A 250.3089 0.4815
11 A 293.3063 1.3849
12 A 350.4310 3.2218
13 A 366.1412 0.5493
14 A 391.1062 0.0768
15 A 416.9677 0.1179
16 A 429.8942 0.2690
17 A 475.2633 1.2710
18 A 506.3248 4.7389
19 A 589.6930 9.7606
20 A 611.4614 17.6966
21 A 649.9373 0.9174
22 A 709.7130 19.3772
23 A 727.8665 6.3977
24 A 799.9389 15.6754
25 A 833.3102 9.7647
26 A 869.9867 1.1046
27 A 906.1570 1.7114
28 A 922.5129 4.9275
29 A 935.6094 1.4970
30 A 947.7001 2.0423
31 A 955.4013 7.5163
32 A 959.0589 25.2264
33 A 968.0138 0.4151
34 A 1003.2394 0.3882
35 A 1019.7893 0.6333
36 A 1047.8961 0.6889
37 A 1089.5133 0.4369
38 A 1101.5781 8.6180
39 A 1126.3422 6.6708
40 A 1136.7290 2.3131
41 A 1188.7830 11.6394
42 A 1191.8757 0.2129
43 A 1212.6171 45.1988
44 A 1246.8064 2.8702
45 A 1283.8340 156.6523
46 A 1317.4601 4.3723
47 A 1332.5621 10.6293
48 A 1349.4818 1.5209
49 A 1368.4374 5.1968
50 A 1370.1796 1.5400
51 A 1387.8318 43.9536
52 A 1403.2239 5.8477
53 A 1422.8825 6.0648
54 A 1461.6805 10.1091
55 A 1470.7380 13.7958
56 A 1480.1671 10.5222
57 A 1484.6339 0.5587
58 A 1490.4476 1.8287
59 A 1497.0959 3.7215
60 A 1504.9545 4.4528
61 A 1511.2191 14.4472
62 A 1519.9212 4.4049
63 A 1616.9862 35.9731
64 A 1638.8118 2.9530
65 A 1737.0879 226.5636
66 A 2996.1399 3.2601
67 A 3011.0077 12.4480
68 A 3012.8309 35.5648
69 A 3019.2811 44.0299
70 A 3032.9494 2.9424
71 A 3047.1190 15.0127
72 A 3069.7793 9.4655
73 A 3076.1438 56.3633
74 A 3082.0353 39.2137
75 A 3088.0024 7.0852
76 A 3091.6303 35.4782
77 A 3139.4179 12.5630
78 A 3152.8564 7.9861
79 A 3173.8471 18.3715
80 A 3176.4562 1.7535
81 A 3199.6271 4.3214
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE.