WebMO Job Summary
672900: C10H18O UW-Bootcamp 4-tertbutylcyclohexanone, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
10
H
18
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-467.282333985 Hartree
Dipole Moment
3.5663 Debye
Server
batch (686237)
CPU time
2288.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.2066537
0.07360604449
b
0.6331938
0.02112107170
c
0.5724951
0.01909638100
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
32.3501
23.6995
2
C*
53.0076
30.9083
3
C*
32.3501
23.6995
4
C*
45.4685
32.9942
5
C*
217.3400
203.6069
6
C*
45.4685
32.9942
7
H*
2.3118
7.6637
8
H*
2.2411
6.7920
9
O
-316.7614
935.9718
10
H*
2.2411
6.7920
11
H*
2.3118
7.6637
12
H*
1.3897
5.1604
13
H*
2.0548
6.2524
14
H*
1.4356
3.7077
15
C*
39.3488
11.5955
16
C*
22.7068
37.4418
17
H*
0.8190
8.0651
18
H*
0.6363
8.9102
19
H*
0.8190
8.0651
20
C*
31.3832
46.6362
21
H*
1.2827
7.6142
22
H*
0.8170
8.5778
23
H*
0.8202
8.7972
24
C*
31.3832
46.6362
25
H*
0.8202
8.7972
26
H*
0.8170
8.5778
27
H*
1.2827
7.6142
28
H*
1.3897
5.1604
29
H*
2.0548
6.2524
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE.