WebMO Job Summary
556643: C16H14O2 trans aldol condensation product, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR SCRF=(PCM,Solvent=Methanol) Geom=Connectivity
Stoichiometry
C
16
H
14
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-768.572858706 Hartree
Dipole Moment
4.8630 Debye
Server
batch (569706)
CPU time
951.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.5645996
0.05218942499
b
0.1302561
0.00434487581
c
0.1206628
0.00402487777
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
53.4322
68.3807
2
O
222.3684
104.8349
3
C*
154.6194
132.1718
4
C*
105.1481
144.6644
5
C*
131.4682
155.6600
6
C*
120.3584
167.0607
7
C*
121.2151
164.8599
8
C*
112.3871
134.8829
9
H*
6.8409
6.1941
10
H*
7.9795
7.9639
11
C*
140.7190
156.0373
12
C*
109.3104
125.2750
13
C*
179.7736
148.3457
14
C*
131.7938
164.1049
15
C*
123.2590
178.3313
16
C*
122.4574
167.8710
17
C*
126.4500
175.6255
18
C*
122.1642
167.1127
19
C*
122.1180
169.1327
20
H*
7.9888
7.6931
21
H*
7.5258
5.2608
22
H*
7.5710
4.7257
23
H*
7.5190
4.8915
24
H*
8.0764
7.1827
25
O
-157.1320
838.6554
26
H*
7.3865
11.6028
27
H*
7.6182
8.1520
28
H*
7.3685
6.6451
29
H*
6.7251
7.2703
30
H*
4.0608
7.9316
31
H*
3.7558
7.9585
32
H*
3.7559
7.9989
*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
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