WebMO Job Summary

262466: C10H18O borneol, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C10H18O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -467.26100616 Hartree
Dipole Moment 1.4480 Debye
Server class (263411)
CPU time 2199.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4790050 0.04933429646
b 1.1098877 0.03702186864
c 1.0420120 0.03475777900

Partial Charges

Atom Symbol Charge
1 C -0.254927  
2 C -0.595846  
3 C 0.893859  
4 C -0.020604  
5 C -0.413976  
6 C -0.069220  
7 C 0.138952  
8 C -0.438259  
9 H 0.120406  
10 H 0.129363  
11 H 0.124281  
12 C -0.423267  
13 H 0.124080  
14 H 0.127830  
15 H 0.126841  
16 H 0.064907  
17 H 0.107128  
18 H 0.104254  
19 H 0.069773  
20 O -0.491657  
21 H 0.269020  
22 C -0.494059  
23 H 0.118192  
24 H 0.142861  
25 H 0.124587  
26 H 0.127997  
27 H 0.094429  
28 H 0.099575  
29 H 0.093480  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 31.8560 24.8634
2 C* 29.1496 41.2993
3 C* 56.3536 33.0985
4 C* 83.0092 38.2225
5 C* 44.1924 25.2830
6 C* 51.7839 41.0624
7 C* 55.8376 19.1049
8 C* 20.3224 35.2544
9 H* 0.9455 8.7111
10 H* 0.7890 8.6702
11 H* 0.7508 10.0176
12 C* 21.3531 37.0599
13 H* 0.6803 10.0490
14 H* 0.7677 8.8609
15 H* 1.1664 8.7576
16 H* 1.5276 8.9309
17 H* 2.2002 8.2724
18 H* 0.9467 8.2389
19 H* 4.1795 3.8073
20 O 267.5198 35.7109
21 H* 0.3792 18.8676
22 C* 14.9317 30.9176
23 H* 0.6865 9.6536
24 H* 1.3514 9.5848
25 H* 0.6266 9.1183
26 H* 2.3236 7.3869
27 H* 1.1913 8.5727
28 H* 1.7770 10.2504
29 H* 1.2811 9.8724
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field MHz
Proton-proton coupling Hz

Quote

ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN