WebMO Job Summary
198996: C7H14O 1-methyl-1-cyclohexanol conformer 1, 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
Method
B3LYP
Stoichiometry
C
7
H
14
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-350.523309493 Hartree
Dipole Moment
1.4466 Debye
Server
class (200064)
CPU time
547.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.0995475
0.10338977574
b
1.7303642
0.05771873687
c
1.4960433
0.04990263297
Partial Charges
Atom
Symbol
Charge
1
C
-0.309165
2
C
-0.099644
3
C
-0.271381
4
C
-0.375016
5
C
0.466688
6
C
-0.213462
7
H
0.111205
8
H
0.105158
9
O
-0.464510
10
H
0.246273
11
C
-0.413232
12
H
0.113078
13
H
0.135047
14
H
0.128669
15
H
0.109571
16
H
0.099553
17
H
0.114052
18
H
0.100808
19
H
0.093574
20
H
0.098489
21
H
0.124292
22
H
0.099956
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
25.9406
13.1549
2
C*
30.1341
3.4365
3
C*
26.0769
14.5823
4
C*
44.5050
25.8603
5
C*
75.2819
56.9183
6
C*
40.9303
22.7728
7
H*
1.7396
6.8596
8
H*
1.1507
6.6342
9
O
239.3249
90.1737
10
H*
-0.6387
15.8117
11
C*
34.4399
55.0592
12
H*
0.8627
7.7170
13
H*
1.3299
7.8424
14
H*
1.0475
8.5535
15
H*
1.4466
6.5665
16
H*
1.3256
6.4114
17
H*
1.8439
7.0249
18
H*
1.4699
10.1447
19
H*
1.1327
8.5143
20
H*
1.7009
9.6207
21
H*
1.8490
7.0862
22
H*
1.4320
10.1863
*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
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