WebMO Job Summary
385394: C11H13O3N piperonal O-NMe acetal conformer 3, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
11
H
13
NO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-707.584324888 Hartree
Dipole Moment
1.9323 Debye
Server
class (386977)
CPU time
2180 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4613907
0.04874674666
b
0.3259063
0.01087106401
c
0.3131519
0.01044562302
Partial Charges
Atom
Symbol
Charge
1
C
-0.357665
2
C
0.715028
3
C
-0.288590
4
C
0.211464
5
C
0.422471
6
C
-0.293066
7
C
-0.338629
8
H
0.081359
9
H
0.094986
10
O
-0.466528
11
C
0.217604
12
O
-0.466424
13
H
0.127517
14
H
0.116764
15
H
0.114183
16
O
-0.321612
17
C
0.035973
18
C
-0.065652
19
N
-0.076880
20
C
-0.306061
21
H
0.136651
22
H
0.122433
23
H
0.110019
24
H
0.108788
25
H
0.088382
26
H
0.108562
27
H
0.106108
28
H
0.062815
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
105.2819
26.0683
2
C*
141.3780
173.3993
3
C*
113.4241
154.5311
4
C*
155.6687
100.0113
5
C*
155.9796
103.2467
6
C*
109.9933
144.3679
7
C*
128.2744
156.5337
8
H*
6.9310
6.9922
9
H*
6.7675
4.0708
10
O
192.6885
133.4643
11
C*
107.6076
49.8440
12
O
195.0311
135.0430
13
H*
6.2782
6.2027
14
H*
6.1138
7.5802
15
H*
7.2992
9.5048
16
O
232.1563
111.0878
17
C*
70.1442
74.2672
18
C*
59.3630
62.3753
19
N
173.9116
67.1602
20
C*
38.3154
56.8221
21
H*
2.1528
6.8769
22
H*
2.4676
10.2735
23
H*
1.7281
9.4705
24
H*
3.2515
8.9271
25
H*
2.6353
8.2674
26
H*
4.2298
9.4185
27
H*
4.0085
8.6040
28
H*
4.3886
6.0821
*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
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