WebMO Job Summary
672899: C10H20O UW-Bootcamp trans-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
-468.489478598 Hartree
Dipole Moment
1.6954 Debye
Server
batch (686236)
CPU time
3854.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.2385626
0.07467041082
b
0.5949726
0.01984614970
c
0.5401397
0.01801712103
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
29.2201
14.9950
2
C*
53.0553
30.1219
3
C*
29.1855
16.3659
4
C*
42.0474
25.5920
5
C*
76.9683
56.6222
6
C*
37.5343
19.0695
7
H*
2.0438
8.3944
8
H*
1.2065
6.3555
9
H*
3.6404
4.2353
10
O
253.0444
73.0930
11
H*
0.1596
16.9309
12
H*
1.2950
6.0813
13
H*
1.7129
7.7289
14
H*
1.0535
5.3339
15
H*
1.7701
7.1397
16
H*
0.9357
2.9973
17
C*
38.8444
12.0211
18
C*
22.7225
37.0678
19
H*
0.7901
7.8118
20
H*
0.5480
9.0352
21
H*
0.8172
7.8035
22
C*
31.3442
46.5988
23
H*
1.2262
7.4979
24
H*
0.7157
8.5929
25
H*
0.7290
9.0093
26
C*
31.3129
46.3661
27
H*
0.7215
8.6018
28
H*
1.2488
7.5069
29
H*
0.7237
9.0141
30
H*
1.0302
5.4857
31
H*
1.7924
7.1209
*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
AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST