WebMO Job Summary
262026: C11H12O3 vanillin and acetone cis aldol condensation product, 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
12
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-652.241731464 Hartree
Dipole Moment
1.6145 Debye
Server
class (262971)
CPU time
1841.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.6348980
0.05453432721
b
0.3150271
0.01050817296
c
0.2650097
0.00883977208
Partial Charges
Atom
Symbol
Charge
1
C
-0.133353
2
O
-0.558529
3
C
0.409654
4
C
-0.066572
5
C
0.110925
6
C
1.005867
7
C
-0.747036
8
C
-0.273796
9
H
0.090324
10
H
0.164412
11
C
-0.202131
12
C
-0.151301
13
C
0.531103
14
C
-0.629582
15
H
0.141698
16
H
0.136962
17
H
0.136962
18
O
-0.484576
19
H
0.083385
20
H
0.088123
21
H
0.094106
22
O
-0.477952
23
H
0.305556
24
H
0.141150
25
H
0.142300
26
H
0.142300
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.6951
76.2501
2
O
234.7874
106.7746
3
C*
155.6306
124.3876
4
C*
152.4391
126.9040
5
C*
125.8829
129.4335
6
C*
135.7098
182.2323
7
C*
132.2855
180.1543
8
C*
112.2771
154.6766
9
H*
6.9659
8.0726
10
H*
10.1928
9.5589
11
C*
153.2025
145.7261
12
C*
125.4873
109.5355
13
C*
202.5205
172.4907
14
C*
34.6887
56.7752
15
H*
1.9348
5.5482
16
H*
2.4843
4.2975
17
H*
2.4843
4.2975
18
O
-298.2837
917.2830
19
H*
6.2622
9.2184
20
H*
6.6898
9.3564
21
H*
7.1727
7.3055
22
O
231.6566
89.5145
23
H*
4.9853
13.0460
24
H*
4.1055
8.1159
25
H*
3.8717
8.2350
26
H*
3.8717
8.2350
*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 WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"