WebMO Job Summary
672898: C10H20O UW-Bootcamp cis-4-tertbutylcyclohexanol, 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
20
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-468.488444362 Hartree
Dipole Moment
1.4879 Debye
Server
batch (686235)
CPU time
3950 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.9738893
0.06584185984
b
0.6626754
0.02210447202
c
0.6170605
0.02058292274
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
24.4871
17.8641
2
C*
54.1859
29.5946
3
C*
24.4281
19.0127
4
C*
40.4601
17.8084
5
C*
72.5515
54.3911
6
C*
36.1180
13.7218
7
H*
2.0175
9.3164
8
H*
1.3473
8.0664
9
O
261.5888
101.5299
10
H*
-0.3385
17.4231
11
H*
4.1466
7.3949
12
H*
1.5991
7.7237
13
H*
1.6059
8.9557
14
H*
1.5832
4.3396
15
H*
1.4678
7.3277
16
H*
0.9466
3.1042
17
C*
39.2252
12.3844
18
C*
31.0425
46.5513
19
H*
1.2620
7.4591
20
H*
0.6607
8.7271
21
H*
0.7258
8.9787
22
C*
22.9227
36.8383
23
H*
0.5421
9.0001
24
H*
0.9138
7.7109
25
H*
0.8661
7.7226
26
C*
31.0132
46.2185
27
H*
0.6567
8.7323
28
H*
1.2738
7.4828
29
H*
0.7166
8.9888
30
H*
1.6015
4.3653
31
H*
1.4326
7.3574
*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
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