WebMO Job Summary
263323: axial 4-tBu-cyclohexanone, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
10
H
18
O
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-467.056053642 Hartree
Dipole Moment
3.5916 Debye
Server
batch (270865)
CPU time
3881.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.0290730
0.06768258993
b
0.7372184
0.02459095886
c
0.6738878
0.02247847743
Partial Charges
Atom
Symbol
Charge
1
C
-0.447578
2
C
-0.294609
3
C
0.332507
4
C
-0.299988
5
C
-0.446332
6
C
-0.030859
7
H
0.144558
8
C
0.127164
9
C
-0.464654
10
H
0.161520
11
H
0.159268
12
H
0.154383
13
C
-0.540775
14
H
0.164277
15
H
0.166092
16
H
0.164508
17
C
-0.486847
18
H
0.151003
19
H
0.171007
20
H
0.161016
21
H
0.175086
22
H
0.163030
23
H
0.166686
24
H
0.176270
25
O
-0.411599
26
H
0.167893
27
H
0.175191
28
H
0.177008
29
H
0.164775
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
31.1439
25.1892
2
C*
44.4532
39.7002
3
C*
236.0217
235.4568
4
C*
43.8562
40.4078
5
C*
32.5350
27.9395
6
C*
44.0168
30.0542
7
H*
1.2397
6.2841
8
C*
39.4761
14.6397
9
C*
36.0672
54.4223
10
H*
0.7865
9.4077
11
H*
0.6705
9.4165
12
H*
1.4020
7.7237
13
C*
32.1995
38.0281
14
H*
1.2328
7.8937
15
H*
0.8811
9.0736
16
H*
0.8971
9.1557
17
C*
31.7621
35.0852
18
H*
1.2500
7.2088
19
H*
0.9533
9.1954
20
H*
1.2589
7.4216
21
H*
1.6602
9.7585
22
H*
2.3104
6.5804
23
H*
2.4657
5.0757
24
H*
2.2473
8.4316
25
O
-436.6631
1119.8166
26
H*
2.3969
4.6899
27
H*
2.2647
8.1927
28
H*
1.7790
10.0628
29
H*
2.1575
6.9662
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.