WebMO Job Summary
385230: C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1, 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
7
H
13
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-479.925245392 Hartree
Dipole Moment
3.8581 Debye
Server
class (386813)
CPU time
949.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.9031563
0.13019527996
b
0.4822786
0.01608708248
c
0.4346325
0.01449777966
Partial Charges
Atom
Symbol
Charge
1
C
0.187031
2
O
-0.452510
3
C
0.302476
4
C
-0.079627
5
C
0.066235
6
N
0.042223
7
C
-0.308984
8
H
0.124397
9
H
0.123427
10
H
0.127050
11
C
-0.309542
12
H
0.133714
13
H
0.131756
14
H
0.119944
15
H
0.116066
16
H
0.074889
17
O
-0.512796
18
C
-0.493514
19
H
0.122446
20
H
0.119846
21
H
0.119839
22
H
0.123030
23
H
0.122605
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
63.6124
56.2900
2
O
113.2882
176.2920
3
C*
174.7086
87.1440
4
C*
91.1979
80.2146
5
C*
156.4852
137.0895
6
N
164.9720
68.8066
7
C*
45.6870
70.0738
8
H*
2.9711
7.2960
9
H*
2.8005
8.6931
10
H*
3.0332
8.9665
11
C*
36.6629
54.3343
12
H*
2.8904
7.3606
13
H*
2.5408
8.3077
14
H*
2.4123
7.7895
15
H*
7.6459
7.9284
16
H*
4.7063
9.0723
17
O
-23.0691
519.6045
18
C*
15.7578
23.5900
19
H*
1.0467
9.3426
20
H*
1.2681
7.6320
21
H*
1.2671
7.6450
22
H*
4.0337
5.4795
23
H*
4.0175
5.4991
*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'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD