WebMO Job Summary
546971: C11H15O2N 4-morpholinoanisole, 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
-633.365962648 Hartree
Dipole Moment
1.4189 Debye
Server
batch (560020)
CPU time
490.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.4196745
0.08071165353
b
0.2932868
0.00978299461
c
0.2700870
0.00900913258
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.1934
64.9237
2
O
244.1807
70.6313
3
C*
145.4494
119.9845
4
C*
103.1807
141.4866
5
C*
109.9662
149.8166
6
C*
138.0049
141.6148
7
C*
116.2600
146.7030
8
C*
112.2076
134.8457
9
H*
6.6120
5.7386
10
H*
6.7082
8.7696
11
N
192.0992
41.7349
12
C*
53.2540
31.2581
13
H*
2.9801
5.8840
14
C*
66.0053
48.5732
15
H*
3.6711
7.4980
16
H*
3.7672
7.3237
17
O
291.4411
57.7722
18
C*
65.1461
47.4257
19
C*
47.6567
18.3949
20
H*
2.4946
5.9467
21
H*
2.8634
7.2258
22
H*
3.7320
7.3400
23
H*
3.6841
6.9197
24
H*
2.8393
7.6214
25
H*
6.3376
9.4928
26
H*
6.2034
7.4679
27
H*
3.8094
8.2022
28
H*
3.4541
8.0154
29
H*
3.4609
7.9622
*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
...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980)