WebMO Job Summary
556359: C10H18O borneol, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
10
H
18
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-467.114888376 Hartree
Dipole Moment
1.4039 Debye
Server
batch (569422)
CPU time
524.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4736391
0.04915530930
b
1.1073734
0.03693800062
c
1.0391284
0.03466159245
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
50.7487
15.2175
2
C*
52.8348
31.4094
3
C*
76.3888
35.1399
4
C*
41.2934
19.4446
5
C*
47.7278
37.4438
6
C*
30.6300
21.6106
7
C*
28.1182
35.0919
8
H*
1.3710
8.4232
9
H*
2.4508
7.6561
10
H*
1.8741
9.9751
11
H*
1.3938
9.7606
12
H*
1.7431
8.7383
13
H*
2.1583
8.0465
14
H*
1.0211
8.0891
15
H*
4.2262
3.4842
16
O
271.9813
47.7134
17
H*
0.3771
18.1979
18
C*
16.1366
26.5180
19
H*
0.8598
9.1370
20
H*
0.7903
8.7422
21
H*
1.4599
9.2732
22
C*
21.2356
32.0614
23
H*
0.9127
8.5017
24
H*
0.7696
9.6078
25
H*
1.2622
8.2604
26
C*
20.4234
30.4787
27
H*
0.8230
9.5408
28
H*
0.9242
8.3393
29
H*
0.9961
8.2303
*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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