WebMO Job Summary
672888: C10H16 UW-Bootcamp limonene, 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
Stoichiometry
C
10
H
16
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-390.792259939 Hartree
Dipole Moment
0.4928 Debye
Server
batch (686225)
CPU time
2542.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.0680165
0.10233801479
b
0.7367154
0.02457418058
c
0.6434385
0.02146279811
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
35.0673
22.9119
2
C*
144.0097
175.0570
3
C*
128.3155
122.2287
4
C*
37.4997
21.0849
5
C*
45.7470
22.4205
6
C*
30.9893
8.7659
7
H*
1.8298
7.2367
8
H*
1.6414
6.5218
9
H*
2.0428
5.7452
10
C*
163.1845
196.6669
11
C*
25.6937
40.9500
12
H*
1.6323
7.3105
13
H*
1.8251
7.1241
14
H*
2.1155
6.2524
15
C*
110.5666
119.5374
16
H*
4.8153
7.4172
17
H*
4.9395
4.9629
18
H*
1.6901
6.1296
19
H*
2.4699
6.5198
20
H*
5.7512
4.4759
21
C*
25.8654
43.6219
22
H*
1.6716
7.9085
23
H*
1.7411
7.5890
24
H*
1.7565
6.9411
25
H*
2.1631
7.0788
26
H*
2.0373
7.3729
*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
ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH