WebMO Job Summary

146500: C12H16O 2′-isobutylacetophenone conformer 2, 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 -542.306167616 Hartree
ZPE 0.249620 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -542.043149 Hartree
Enthalpy -542.042205 Hartree
Free Energy -542.096634 Hartree
Cv 50.753 cal/mol-K
Entropy 114.556 cal/mol-K
Dipole Moment 2.9825 Debye
Server class (147472)
CPU time 29891.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -542.285392617  
1 -542.297591942  
2 -542.294234501  
3 -542.301952416  
4 -542.302581227  
5 -542.302712662  
6 -542.303442674  
7 -542.303786431  
8 -542.303506365  
9 -542.304837757  
10 -542.305455730  
11 -542.306016547  
12 -542.306084368  
13 -542.306128175  
14 -542.306148877  
15 -542.306159606  
16 -542.306165218  
17 -542.306167302  
18 -542.306167616  
19 -542.306167616  
20 -542.306167616  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.97188 0.03241842728
b 0.67518 0.02252158058
c 0.46844 0.01562547648

Partial Charges

Atom Symbol Charge
1 C -0.792223  
2 C 0.652576  
3 C 0.269952  
4 C -0.135882  
5 C -0.178716  
6 C -0.135652  
7 C -0.147881  
8 H 0.081090  
9 H 0.088167  
10 H 0.087665  
11 H 0.110490  
12 C 0.273703  
13 O -0.417020  
14 C -0.559807  
15 H 0.154150  
16 H 0.141726  
17 H 0.153035  
18 C 0.442805  
19 C -0.554115  
20 H 0.136012  
21 H 0.117726  
22 H 0.117458  
23 C -0.566219  
24 H 0.112778  
25 H 0.122956  
26 H 0.119991  
27 H 0.078159  
28 H 0.112410  
29 H 0.114666  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 49.2718 2.8305
2 A 58.8765 1.3128
3 A 65.1318 0.4663
4 A 95.6532 1.6697
5 A 129.1114 1.2230
6 A 173.6473 0.0910
7 A 217.0783 1.7843
8 A 224.0050 0.0322
9 A 249.0059 1.1966
10 A 260.0698 0.5936
11 A 293.3377 0.0266
12 A 337.4024 2.1341
13 A 354.4574 0.9162
14 A 395.0801 0.1689
15 A 417.5051 0.1426
16 A 431.9964 0.1099
17 A 517.0531 7.4973
18 A 545.1098 3.9464
19 A 583.9740 7.6136
20 A 619.7133 7.3514
21 A 621.5077 9.0247
22 A 708.3430 1.5942
23 A 751.2461 19.9958
24 A 776.4993 30.4282
25 A 824.3285 2.6029
26 A 845.0770 0.2030
27 A 886.0271 0.7356
28 A 900.8210 0.4826
29 A 933.9098 0.8696
30 A 950.7239 0.4564
31 A 967.4645 0.9000
32 A 969.0253 10.8609
33 A 975.5612 15.9224
34 A 999.2884 0.5456
35 A 1038.2318 4.5610
36 A 1058.6972 4.0999
37 A 1089.2372 2.7650
38 A 1095.0877 7.7256
39 A 1130.1222 0.5290
40 A 1155.1544 2.3736
41 A 1189.1753 7.8684
42 A 1189.3312 1.3692
43 A 1212.0084 2.3193
44 A 1241.2048 13.9862
45 A 1263.9917 106.2366
46 A 1310.6901 16.4919
47 A 1316.4283 2.3532
48 A 1337.5216 4.7788
49 A 1368.9174 0.0739
50 A 1375.1724 7.9040
51 A 1385.6495 30.9193
52 A 1404.2208 6.8594
53 A 1424.2653 5.6824
54 A 1466.7189 14.1992
55 A 1476.0864 12.8602
56 A 1483.7114 6.6737
57 A 1488.0118 2.1125
58 A 1491.3390 2.0111
59 A 1505.0161 4.0371
60 A 1505.4355 2.3089
61 A 1511.1009 12.9706
62 A 1514.1561 7.0627
63 A 1604.2987 0.6601
64 A 1633.9872 27.0641
65 A 1733.1612 189.8755
66 A 3003.8103 1.8118
67 A 3013.1803 27.2864
68 A 3017.8897 22.0662
69 A 3031.7690 38.7048
70 A 3040.6499 3.5771
71 A 3069.5326 12.6368
72 A 3073.6973 15.2654
73 A 3079.2316 47.9182
74 A 3082.8949 43.7422
75 A 3095.3993 29.7142
76 A 3104.5565 6.3710
77 A 3129.4349 9.8093
78 A 3156.9937 4.6278
79 A 3169.8121 10.6435
80 A 3182.0511 13.2252
81 A 3194.2983 8.6550
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE.