WebMO Job Summary
611628: Morpholine, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
4
H
9
NO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-287.793428446 Hartree
Dipole Moment
1.5459 Debye
Server
batch (624908)
CPU time
71.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.9046986
0.16360313507
b
4.6139986
0.15390642683
c
2.6711335
0.08909942291
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
46.5867
19.5108
2
N
213.8256
44.7379
3
C*
46.5867
19.5108
4
C*
65.8401
46.8410
5
O
289.1758
52.8008
6
C*
65.8401
46.8410
7
H*
3.5041
7.0490
8
H*
3.6049
7.1838
9
H*
3.5041
7.0490
10
H*
3.6049
7.1838
11
H*
2.8907
7.5332
12
H*
2.3548
7.6018
13
H*
0.4854
14.5380
14
H*
2.8907
7.5332
15
H*
2.3548
7.6018
*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
JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH.