WebMO Job Summary
324258: 1-Chloropropane, 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
3
H
7
Cl
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-578.737322994 Hartree
Dipole Moment
2.1162 Debye
Server
batch (332012)
CPU time
10.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
25.2723697
0.84299551325
b
2.4379643
0.08132173559
c
2.3213018
0.07743029346
Partial Charges
Atom
Symbol
Charge
1
C
-0.449461
2
C
-0.251799
3
C
-0.363754
4
Cl
-0.073726
5
H
0.185757
6
H
0.185757
7
H
0.157490
8
H
0.157490
9
H
0.156241
10
H
0.148003
11
H
0.148003
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
14.0942
21.1591
2
C*
31.5652
29.0729
3
C*
44.7504
47.1677
4
Cl
871.8404
317.4144
5
H*
2.8948
7.3674
6
H*
2.8948
7.3674
7
H*
1.6298
5.6488
8
H*
1.6298
5.6488
9
H*
1.0216
9.6500
10
H*
0.6331
7.8741
11
H*
0.6331
7.8741
*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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