WebMO Job Summary
611617: 4-(4-Methoxyphenyl)-morpholine, 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
11
H
15
NO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-633.36563862 Hartree
Dipole Moment
1.6538 Debye
Server
batch (624897)
CPU time
527.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.4386125
0.08134335721
b
0.2926607
0.00976211016
c
0.2697677
0.00899848188
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
115.8680
145.6770
2
C*
138.1766
141.7051
3
N
192.8646
42.0969
4
C*
53.8145
31.9231
5
C*
111.2183
152.0563
6
C*
52.1695
64.8680
7
O
245.1049
68.5615
8
C*
145.4295
120.0526
9
C*
103.9531
142.6835
10
C*
111.5258
134.2016
11
H*
6.5585
5.9015
12
H*
6.4501
9.1234
13
C*
47.7565
18.5110
14
C*
65.1969
47.2576
15
O
291.3399
57.8687
16
C*
66.0334
48.4220
17
H*
2.9478
5.8088
18
H*
2.8680
7.5733
19
H*
3.7672
7.2837
20
H*
3.6655
7.4465
21
H*
3.6782
6.9154
22
H*
3.7306
7.3769
23
H*
2.8923
7.3219
24
H*
2.4977
6.0079
25
H*
6.6720
9.1428
26
H*
6.3073
7.3274
27
H*
3.8091
8.2150
28
H*
3.4662
7.9812
29
H*
3.4718
8.1072
*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
IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO