WebMO Job Summary
124626: 8. 1-bromopropane, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
3
H
7
Br
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-2692.67538547 Hartree
Dipole Moment
2.4000 Debye
Server
batch (127065)
CPU time
201.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
25.4959361
0.85045288564
b
1.6364866
0.05458731720
c
1.5831752
0.05280904031
Partial Charges
Atom
Symbol
Charge
1
C
-0.490236
2
C
-0.272349
3
C
-0.315321
4
Br
-0.085614
5
H
0.185064
6
H
0.185064
7
H
0.163054
8
H
0.163054
9
H
0.161204
10
H
0.153040
11
H
0.153040
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
14.1474
26.4218
2
C*
32.1535
35.1152
3
C*
47.6506
52.7117
4
Br
2333.8035
1011.3028
5
H*
3.2338
9.7537
6
H*
3.2338
9.7537
7
H*
1.7861
5.9211
8
H*
1.7861
5.9211
9
H*
1.1914
10.9462
10
H*
0.7336
8.9506
11
H*
0.7336
8.9506
*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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