WebMO Job Summary
124557: 8. 2-chloro-2-methylbutane, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
5
H
11
Cl
Symmetry
C1
Basis
6-311+G(2d,p)
RHF Energy
-655.321698178 Hartree
MP2 Energy
-656.4474475268 Hartree
Dipole Moment
2.4776 Debye
Server
batch (126996)
CPU time
16675.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.0566766
0.10195975644
b
2.3970747
0.07995780534
c
1.9326791
0.06446723553
Partial Charges
Atom
Symbol
Charge
1
C
-0.745838
2
C
1.418828
3
C
-0.225976
4
C
-0.622852
5
H
0.121797
6
H
0.148080
7
H
0.114120
8
H
0.111050
9
H
0.112875
10
C
-0.733484
11
H
0.132909
12
H
0.132554
13
H
0.130124
14
Cl
-0.504259
15
H
0.138064
16
H
0.132989
17
H
0.139018
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
38.0084
53.0984
2
C*
72.9938
61.7500
3
C*
42.4219
37.8376
4
C*
10.7373
17.0610
5
H*
1.0024
12.1873
6
H*
1.4367
7.2657
7
H*
0.9529
9.0339
8
H*
1.4914
8.1360
9
H*
1.8094
7.2330
10
C*
31.8719
43.4291
11
H*
1.8214
7.3164
12
H*
1.5573
8.4322
13
H*
0.8870
10.8340
14
Cl
750.4555
471.0999
15
H*
1.6753
8.5147
16
H*
1.2205
10.0450
17
H*
1.7544
8.7971
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
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