WebMO Job Summary

199073: 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 -542.316545745 Hartree
ZPE 0.249353 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -542.053630 Hartree
Enthalpy -542.052686 Hartree
Free Energy -542.108218 Hartree
Cv 50.834 cal/mol-K
Entropy 116.876 cal/mol-K
Dipole Moment 3.5652 Debye
Server class (200141)
CPU time 13740.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -542.316540549  
1 -542.316543607  
2 -542.316545482  
3 -542.316545485  
4 -542.316545662  
5 -542.316545745  
6 -542.316545745  
7 -542.316545745  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.26080 0.07541217064
b 0.33360 0.01112769822
c 0.31566 0.01052928423

Partial Charges

Atom Symbol Charge
1 C -0.559426  
2 C 1.187997  
3 C -0.971053  
4 C 0.484227  
5 C -0.590737  
6 H 0.119071  
7 H 0.117530  
8 H 0.119039  
9 C -0.526581  
10 H 0.115794  
11 H 0.116442  
12 H 0.130747  
13 H 0.062328  
14 C -0.051908  
15 C 0.931333  
16 C -0.755510  
17 C -0.343426  
18 H 0.082192  
19 H 0.093948  
20 C 0.308084  
21 C -0.478810  
22 H 0.150023  
23 H 0.139309  
24 H 0.139414  
25 O -0.468387  
26 H 0.126464  
27 H 0.085748  
28 H 0.119862  
29 H 0.116286  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 35.4646 1.9710
2 A 50.5435 0.0200
3 A 60.5351 2.4327
4 A 67.5396 0.4482
5 A 142.9790 0.2957
6 A 148.0756 0.0126
7 A 192.2617 4.0648
8 A 225.5013 0.1233
9 A 245.1332 0.4101
10 A 276.9825 0.1131
11 A 282.6505 0.5135
12 A 349.2695 1.5092
13 A 374.7292 0.9394
14 A 401.0506 0.9387
15 A 416.8243 0.0077
16 A 423.8013 0.4808
17 A 471.8544 2.2558
18 A 516.9529 5.2394
19 A 590.9360 16.6424
20 A 607.7275 19.7924
21 A 653.0534 0.6078
22 A 699.8198 8.3238
23 A 752.5688 0.4107
24 A 804.6498 14.7202
25 A 836.5204 1.1715
26 A 851.2043 3.3635
27 A 871.2571 18.5592
28 A 894.2217 2.6971
29 A 933.2574 2.3322
30 A 950.0355 1.0075
31 A 958.0927 44.3076
32 A 967.2474 0.0153
33 A 973.9239 0.0065
34 A 1000.6325 0.5843
35 A 1037.0594 5.6774
36 A 1048.1105 0.6996
37 A 1089.9409 1.9603
38 A 1098.9856 6.1132
39 A 1131.6338 2.0167
40 A 1146.5266 9.8440
41 A 1188.5754 15.2448
42 A 1206.3286 37.5946
43 A 1224.3313 6.1172
44 A 1245.2856 0.9545
45 A 1277.9007 202.1540
46 A 1315.5707 0.7981
47 A 1335.1864 10.6700
48 A 1346.6163 1.5048
49 A 1368.8818 1.2746
50 A 1372.1136 4.1218
51 A 1386.8883 46.7336
52 A 1403.4343 5.6520
53 A 1423.1024 5.8483
54 A 1446.4256 21.4462
55 A 1470.6801 12.3427
56 A 1480.0804 10.5877
57 A 1484.8921 1.1306
58 A 1490.3166 1.6917
59 A 1497.4028 2.4447
60 A 1504.9339 4.6785
61 A 1510.9477 13.2122
62 A 1540.5513 0.8710
63 A 1601.3931 11.9374
64 A 1643.0087 88.5586
65 A 1734.8377 223.7768
66 A 2999.5997 2.2910
67 A 3011.8104 8.8493
68 A 3013.4268 39.1768
69 A 3019.8624 45.8995
70 A 3032.7659 3.0321
71 A 3049.2812 15.1781
72 A 3070.2651 9.2532
73 A 3076.7985 56.6537
74 A 3082.4251 39.2351
75 A 3087.7427 7.3663
76 A 3092.1700 35.5942
77 A 3139.1995 13.2639
78 A 3155.8782 12.0288
79 A 3160.2997 10.6720
80 A 3187.6994 8.5255
81 A 3194.6537 2.5488
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM