WebMO Job Summary
535957: 4-(4-methoxyphenyl)morpholine rerun check, 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
11
H
15
NO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-633.361440947 Hartree
Dipole Moment
1.4027 Debye
Server
batch (549010)
CPU time
513.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.9894089
0.06635953797
b
0.3232914
0.01078384033
c
0.3023044
0.01008378937
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
46.9545
20.7332
2
N
200.6113
52.3875
3
C*
135.2865
139.4147
4
C*
112.8435
142.1862
5
C*
104.5210
143.0285
6
C*
143.5101
117.2862
7
C*
111.5900
133.8534
8
C*
110.3687
140.9532
9
H*
6.3729
8.9231
10
H*
6.5044
5.8387
11
O
247.6605
65.9000
12
C*
52.1122
64.8567
13
H*
3.7845
8.2251
14
H*
3.4507
8.1527
15
H*
3.4465
7.9476
16
H*
6.2642
7.1350
17
H*
6.4566
8.9726
18
C*
53.2128
31.2997
19
C*
63.2399
45.6568
20
O
291.8176
46.0805
21
C*
62.7481
49.7095
22
H*
3.3885
7.4907
23
H*
3.8201
6.0415
24
H*
3.2823
7.5205
25
H*
3.5105
4.7975
26
H*
3.3756
7.9147
27
H*
3.1628
5.9935
28
H*
3.3569
8.4934
29
H*
3.1337
5.0888
*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
THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751