WebMO Job Summary
608985: 4-isobutylacetophenone, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
12
H
16
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-542.140980843 Hartree
Dipole Moment
3.6130 Debye
Server
short (2751374)
CPU time
368.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.2010094
0.07341777090
b
0.3368817
0.01123716394
c
0.3131383
0.01044516937
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
47.4467
28.3784
2
C*
33.0153
13.9324
3
C*
24.6986
34.9353
4
H*
1.1483
9.4733
5
H*
1.1421
8.8591
6
H*
0.6845
6.9557
7
C*
22.6125
21.3449
8
H*
0.7622
9.3440
9
H*
0.3847
6.8867
10
H*
1.3838
7.7525
11
H*
1.4056
6.6679
12
C*
147.5267
194.8426
13
C*
131.2537
155.6860
14
C*
127.2074
177.7557
15
C*
134.7969
158.6052
16
C*
128.7965
166.5848
17
C*
126.3994
149.8829
18
H*
7.3725
8.1908
19
H*
7.9186
8.0016
20
C*
204.0613
164.4080
21
C*
27.3985
38.6562
22
H*
2.1068
6.3490
23
H*
2.4344
4.1072
24
H*
2.4376
3.9450
25
O
-336.3888
1004.4428
26
H*
8.3347
6.4723
27
H*
7.5468
8.5890
28
H*
2.7302
5.5032
29
H*
2.0512
4.1500
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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