WebMO Job Summary
611669: C6H12 4-methyl-1-pentene, 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
6
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-235.848192803 Hartree
Dipole Moment
0.3116 Debye
Server
batch (624950)
CPU time
134.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.5965050
0.22003572218
b
1.9112181
0.06375137363
c
1.6232659
0.05414632212
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
44.0071
25.7525
2
C*
130.7177
160.7498
3
C*
110.2960
120.5963
4
H*
5.0339
6.0053
5
H*
4.9516
5.6207
6
H*
6.2274
6.2370
7
C*
32.7724
12.4674
8
C*
24.8793
35.6966
9
H*
1.0753
8.8365
10
H*
1.0715
8.6376
11
H*
0.8130
6.7598
12
C*
20.7494
27.9950
13
H*
0.9900
8.7338
14
H*
0.6502
7.1510
15
H*
1.4108
8.2702
16
H*
1.7658
6.0884
17
H*
2.0872
5.9392
18
H*
1.8876
4.3696
*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
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