WebMO Job Summary

146498: C12H16O 4′-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 -542.316463668 Hartree
ZPE 0.249347 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -542.053552 Hartree
Enthalpy -542.052608 Hartree
Free Energy -542.108174 Hartree
Cv 50.835 cal/mol-K
Entropy 116.949 cal/mol-K
Dipole Moment 3.7263 Debye
Server class (147470)
CPU time 17412.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -542.314917045  
1 -542.316303816  
2 -542.316431380  
3 -542.316203432  
4 -542.316458832  
5 -542.316463029  
6 -542.316463479  
7 -542.316463579  
8 -542.316463668  
9 -542.316463668  
10 -542.316463668  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.25393 0.07518301211
b 0.33379 0.01113403593
c 0.31567 0.01052961779

Partial Charges

Atom Symbol Charge
1 C -0.821366  
2 C 1.034252  
3 C -0.528750  
4 C -0.755779  
5 C 0.904242  
6 C -0.159607  
7 C -0.151722  
8 H 0.084668  
9 H 0.125420  
10 C 0.268430  
11 C -0.506429  
12 H 0.149814  
13 H 0.139922  
14 H 0.139552  
15 O -0.470515  
16 H 0.093687  
17 H 0.082163  
18 C 0.448451  
19 C -0.521897  
20 H 0.132317  
21 H 0.117496  
22 H 0.114721  
23 C -0.568121  
24 H 0.116738  
25 H 0.119005  
26 H 0.119164  
27 H 0.060158  
28 H 0.117316  
29 H 0.116670  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 34.4586 1.5691
2 A 51.1954 0.0644
3 A 58.3544 2.0875
4 A 67.9623 0.9666
5 A 143.2745 0.3220
6 A 148.8368 0.0130
7 A 192.4953 4.4481
8 A 225.8890 0.0252
9 A 246.8760 0.0473
10 A 274.9929 0.2140
11 A 282.7591 0.6224
12 A 348.4366 0.6221
13 A 376.3560 0.7144
14 A 399.9656 0.8121
15 A 417.5942 0.0071
16 A 425.9325 1.1394
17 A 471.9445 1.7681
18 A 513.6436 6.1897
19 A 591.5173 15.6439
20 A 608.0588 20.2772
21 A 653.1861 0.4368
22 A 699.7331 8.6755
23 A 752.2141 0.4112
24 A 804.3180 14.9888
25 A 836.1104 1.0747
26 A 851.3153 3.4551
27 A 871.0339 18.4113
28 A 894.0784 3.1432
29 A 933.2064 1.7393
30 A 950.3189 2.3688
31 A 958.3866 45.7140
32 A 967.3358 0.0451
33 A 974.0550 0.0623
34 A 1000.0043 0.4137
35 A 1037.1074 5.8868
36 A 1048.1769 0.7199
37 A 1090.5131 1.7526
38 A 1098.4250 4.6463
39 A 1131.8399 2.7636
40 A 1146.3780 4.3620
41 A 1188.3655 15.5858
42 A 1206.1417 40.2788
43 A 1224.7022 5.9475
44 A 1245.2722 0.5710
45 A 1277.6555 200.5820
46 A 1316.1730 4.2091
47 A 1334.4723 10.3396
48 A 1345.8292 2.7564
49 A 1368.2495 2.2155
50 A 1371.2557 3.4618
51 A 1386.9666 44.1952
52 A 1403.7610 5.8016
53 A 1423.4650 6.2367
54 A 1446.1483 23.1071
55 A 1470.6317 12.4757
56 A 1480.1032 10.5952
57 A 1485.2112 0.8782
58 A 1490.4966 1.6681
59 A 1497.6471 2.9632
60 A 1505.0001 4.4344
61 A 1511.2045 13.1972
62 A 1541.2089 0.7295
63 A 1600.7390 12.1571
64 A 1642.6906 89.9873
65 A 1735.3084 223.0126
66 A 2997.5735 3.7671
67 A 3012.2351 7.3605
68 A 3013.9627 42.3333
69 A 3020.1548 43.9853
70 A 3032.6614 3.0750
71 A 3049.9101 14.8097
72 A 3070.5332 9.5578
73 A 3076.9197 54.7099
74 A 3082.1387 41.2104
75 A 3087.6211 7.3862
76 A 3092.7309 34.6412
77 A 3139.2196 13.4231
78 A 3155.7286 10.8792
79 A 3160.5467 11.8431
80 A 3187.2239 8.2232
81 A 3194.7270 2.7844
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO.