WebMO Job Summary
385380: C8H6O3 piperonal conformer 1, 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
8
H
6
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-534.268014459 Hartree
Dipole Moment
4.2648 Debye
Server
class (386963)
CPU time
733.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.8832126
0.09617362022
b
0.7501377
0.02502190032
c
0.5978200
0.01994112874
Partial Charges
Atom
Symbol
Charge
1
C
0.196448
2
O
-0.463475
3
C
0.258016
4
C
0.602693
5
C
-0.321465
6
C
-0.556821
7
C
0.567956
8
C
-0.235540
9
H
0.133497
10
C
0.161042
11
O
-0.413989
12
H
0.078373
13
H
0.094788
14
H
0.103061
15
O
-0.467058
16
H
0.129259
17
H
0.133215
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
109.0032
51.9927
2
O
196.2160
138.9774
3
C*
156.1360
96.9337
4
C*
160.4079
108.5347
5
C*
111.2902
146.9587
6
C*
136.1345
182.2933
7
C*
139.0892
170.2559
8
C*
110.4680
159.4650
9
H*
7.7137
5.7716
10
C*
193.4902
132.8738
11
O
-287.6956
987.8370
12
H*
10.2420
3.1676
13
H*
7.3834
4.2154
14
H*
6.9834
4.5466
15
O
182.9811
130.2018
16
H*
6.2895
6.8445
17
H*
6.4125
5.8410
*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
I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER