WebMO Job Summary

146495: C12H16O 4′-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 -542.316545608 Hartree
ZPE 0.249353 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -542.053630 Hartree
Enthalpy -542.052686 Hartree
Free Energy -542.108217 Hartree
Cv 50.834 cal/mol-K
Entropy 116.876 cal/mol-K
Dipole Moment 3.5650 Debye
Server class (147467)
CPU time 17044.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -542.280262032  
1 -542.311890146  
2 -542.315751838  
3 -542.316389065  
4 -542.316473207  
5 -542.316516994  
6 -542.316537209  
7 -542.316544879  
8 -542.316545447  
9 -542.316545608  
10 -542.316545608  
11 -542.316545608  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.26066 0.07540750075
b 0.33362 0.01112836534
c 0.31567 0.01052961779

Partial Charges

Atom Symbol Charge
1 C -0.970059  
2 C 1.187051  
3 C -0.559721  
4 C -0.051985  
5 C 0.931393  
6 C -0.755663  
7 C -0.342962  
8 H 0.082187  
9 H 0.093950  
10 C 0.308047  
11 C -0.478819  
12 H 0.150021  
13 H 0.139441  
14 H 0.139294  
15 O -0.468343  
16 H 0.126456  
17 H 0.085742  
18 C 0.484138  
19 C -0.526555  
20 H 0.130746  
21 H 0.116448  
22 H 0.115783  
23 C -0.590672  
24 H 0.117524  
25 H 0.119077  
26 H 0.119040  
27 H 0.062320  
28 H 0.116277  
29 H 0.119845  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 35.4695 1.9755
2 A 50.5733 0.0202
3 A 60.4824 2.4317
4 A 67.5368 0.4445
5 A 142.9798 0.2979
6 A 148.1398 0.0129
7 A 192.2721 4.0635
8 A 225.5232 0.1239
9 A 245.1542 0.4103
10 A 276.9923 0.1126
11 A 282.6165 0.5155
12 A 349.3065 1.5063
13 A 374.7237 0.9373
14 A 401.0872 0.9404
15 A 416.8368 0.0083
16 A 423.8076 0.4826
17 A 471.7134 2.2595
18 A 517.0390 5.2251
19 A 590.9457 16.7149
20 A 607.6917 19.7097
21 A 653.0637 0.6068
22 A 699.8011 8.3496
23 A 752.5596 0.4100
24 A 804.6337 14.7156
25 A 836.5258 1.1782
26 A 851.2120 3.3622
27 A 871.2610 18.5683
28 A 894.2272 2.6919
29 A 933.2694 2.3326
30 A 950.0246 0.9979
31 A 958.0785 44.3269
32 A 967.2542 0.0154
33 A 973.9289 0.0061
34 A 1000.6384 0.5830
35 A 1037.0908 5.6786
36 A 1048.1164 0.6988
37 A 1089.9397 1.9600
38 A 1098.9872 6.1108
39 A 1131.6164 2.0172
40 A 1146.5154 9.8448
41 A 1188.5716 15.2355
42 A 1206.3274 37.6173
43 A 1224.3089 6.1562
44 A 1245.2904 0.9561
45 A 1277.7495 202.1746
46 A 1315.5651 0.8059
47 A 1335.2663 10.5855
48 A 1346.6363 1.5166
49 A 1368.8672 1.2814
50 A 1372.1197 4.1216
51 A 1386.9007 46.6705
52 A 1403.4404 5.6530
53 A 1423.1093 5.8442
54 A 1446.3949 21.4413
55 A 1470.6753 12.3338
56 A 1480.1060 10.5863
57 A 1484.8907 1.1302
58 A 1490.3207 1.6890
59 A 1497.3981 2.4461
60 A 1504.9356 4.6788
61 A 1510.9566 13.2166
62 A 1540.5713 0.8680
63 A 1601.5348 11.9176
64 A 1643.0001 88.4519
65 A 1735.0202 223.8686
66 A 2999.5404 2.3052
67 A 3011.7970 8.6966
68 A 3013.4173 39.3963
69 A 3019.8515 45.8363
70 A 3032.7529 3.0287
71 A 3049.2782 15.1474
72 A 3070.2440 9.3677
73 A 3076.7652 56.4268
74 A 3082.3925 39.3913
75 A 3087.7546 7.3626
76 A 3092.1885 35.5807
77 A 3139.0972 13.2735
78 A 3155.8779 12.0287
79 A 3160.2807 10.6736
80 A 3187.6737 8.5248
81 A 3194.6469 2.5504
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT.