WebMO Job Summary
262466: C10H18O borneol, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
10
H
18
O
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)
1
H NMR Spectrum
13
C 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