WebMO Job Summary
610714: C9H14, 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
9
H
14
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-351.322186514 Hartree
Dipole Moment
0.2452 Debye
Server
short (2770247)
CPU time
170.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.1633808
0.07216261591
b
1.5915629
0.05308882387
c
1.0233446
0.03413510156
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
30.1792
18.3108
2
C*
132.8085
150.1227
3
C*
125.9594
128.9258
4
C*
34.8650
27.5379
5
C*
25.6581
17.7854
6
C*
35.2414
26.3431
7
C*
126.3845
135.0656
8
C*
125.8868
140.1654
9
C*
33.2136
28.4488
10
H*
2.6812
7.9031
11
H*
2.7970
3.4812
12
H*
6.0806
3.1909
13
H*
5.8124
3.4407
14
H*
2.6510
4.8794
15
H*
2.9933
8.2230
16
H*
2.3923
8.8093
17
H*
2.3941
3.9405
18
H*
2.5942
5.6764
19
H*
2.7336
8.5949
20
H*
5.8615
3.2186
21
H*
6.3148
3.0634
22
H*
2.3985
8.2018
23
H*
3.0285
3.7324
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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