WebMO Job Summary
146499: C12H16O 3′-isobutylacetophenone conformer 2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
12
H
16
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-542.31597667 Hartree
ZPE
0.249327 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-542.053088 Hartree
Enthalpy
-542.052143 Hartree
Free Energy
-542.107736 Hartree
C
v
50.866 cal/mol-K
Entropy
117.004 cal/mol-K
Dipole Moment
3.1712 Debye
Server
class (147471)
CPU time
15692.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-542.314440084
1
-542.315822269
2
-542.315964510
3
-542.315974535
4
-542.315976035
5
-542.315976575
6
-542.315976670
7
-542.315976670
8
-542.315976670
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.52722
0.05094257575
b
0.41004
0.01367746216
c
0.35011
0.01167841254
Partial Charges
Atom
Symbol
Charge
1
C
-0.680839
2
C
0.757255
3
C
-0.419795
4
C
-0.318196
5
C
-0.710621
6
C
0.608458
7
C
0.069818
8
H
0.125583
9
C
0.488261
10
O
-0.466667
11
C
-0.519969
12
H
0.150218
13
H
0.138759
14
H
0.139558
15
H
0.093797
16
H
0.087195
17
H
0.088531
18
C
0.450878
19
C
-0.536358
20
H
0.131577
21
H
0.120660
22
H
0.114369
23
C
-0.559828
24
H
0.115518
25
H
0.117902
26
H
0.119675
27
H
0.059006
28
H
0.120958
29
H
0.114296
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
31.4316
0.3100
2
A
42.8274
4.1589
3
A
57.2919
0.4115
4
A
97.0506
0.1007
5
A
150.6191
0.0346
6
A
154.9922
0.0424
7
A
183.7384
4.0686
8
A
224.6633
0.0965
9
A
248.2926
0.1012
10
A
249.1916
0.3380
11
A
283.9087
0.9981
12
A
337.3000
0.5214
13
A
386.3534
0.2907
14
A
394.0641
0.5526
15
A
417.6091
0.0096
16
A
424.8843
0.2765
17
A
479.7507
1.2511
18
A
514.1902
4.6505
19
A
595.8853
28.5709
20
A
599.1700
3.7172
21
A
651.5666
1.5214
22
A
709.1899
21.8606
23
A
728.3904
6.2002
24
A
793.7412
19.5389
25
A
826.1706
4.6446
26
A
863.6172
6.3085
27
A
898.3660
6.3183
28
A
929.3909
0.6305
29
A
932.7824
0.1634
30
A
944.8994
4.2561
31
A
960.8948
3.6411
32
A
966.8623
1.7411
33
A
981.1674
22.4834
34
A
991.3776
0.0630
35
A
1019.5000
0.5707
36
A
1048.0058
0.6808
37
A
1091.5774
3.2532
38
A
1103.0297
1.1107
39
A
1128.4559
6.1615
40
A
1137.7571
3.4729
41
A
1188.9018
10.5396
42
A
1197.7927
17.6611
43
A
1204.8985
40.0202
44
A
1246.1073
2.6398
45
A
1283.0265
168.6096
46
A
1317.3072
5.4179
47
A
1328.7943
2.5830
48
A
1348.3804
2.5760
49
A
1368.7674
4.8554
50
A
1369.7195
2.1657
51
A
1386.3190
40.9335
52
A
1403.5076
6.4697
53
A
1423.3835
5.7919
54
A
1466.6302
30.9235
55
A
1470.8014
12.4730
56
A
1480.0017
10.5854
57
A
1484.8891
0.2168
58
A
1490.1434
1.3630
59
A
1497.3243
5.3218
60
A
1505.0028
5.5071
61
A
1510.8766
13.8257
62
A
1519.0516
5.4098
63
A
1620.2413
4.8760
64
A
1635.5681
26.3411
65
A
1737.2514
187.8580
66
A
2993.6440
6.9632
67
A
3012.0988
6.7833
68
A
3014.4680
50.0571
69
A
3020.3261
33.5843
70
A
3033.1792
2.7084
71
A
3050.7255
12.7783
72
A
3070.5900
11.0326
73
A
3076.8468
49.8507
74
A
3081.3847
45.7186
75
A
3088.2301
7.0224
76
A
3092.3822
34.6070
77
A
3139.5981
12.1556
78
A
3153.2510
6.9034
79
A
3173.4239
13.0763
80
A
3183.3263
4.1128
81
A
3193.6150
9.1408
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945