WebMO Job Summary
556357: C10H16O camphor, 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
16
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-465.923552283 Hartree
Dipole Moment
2.9565 Debye
Server
batch (569420)
CPU time
510.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4375953
0.04795301755
b
1.1700174
0.03902757954
c
1.0860863
0.03622793940
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
49.2078
17.5340
2
C*
59.3335
21.9309
3
C*
207.6861
158.7494
4
C*
43.2986
21.4146
5
C*
45.1516
31.0183
6
C*
29.4689
22.3221
7
C*
31.7944
35.1792
8
H*
1.8030
7.5350
9
H*
1.4199
9.6062
10
H*
2.0286
9.0594
11
H*
1.3408
10.3741
12
H*
2.0026
8.2492
13
H*
2.2898
8.5181
14
H*
1.7251
8.2456
15
O
-238.6530
923.6343
16
C*
12.7074
18.4191
17
H*
1.4334
9.7735
18
H*
0.8857
9.0259
19
H*
0.5523
8.0240
20
C*
20.5219
30.4115
21
H*
0.9245
8.5406
22
H*
0.9092
9.0537
23
H*
1.2093
7.7149
24
C*
21.1827
31.8203
25
H*
0.9573
9.5547
26
H*
0.9331
8.3702
27
H*
0.8112
8.6657
*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
IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912)