WebMO Job Summary
485131: C19H16O2 Wittig product from 9-anthraldehyde cis, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
19
H
16
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-884.114828051 Hartree
Dipole Moment
1.1842 Debye
Server
batch (498162)
CPU time
1185 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.4144574
0.01382481076
b
0.2220900
0.00740812499
c
0.1600341
0.00533816298
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
59.4629
52.6437
2
O
123.3393
164.3199
3
C*
155.2043
76.9146
4
C*
119.9915
113.3811
5
C*
139.7033
161.1393
6
C*
126.0654
133.5810
7
C*
123.4991
193.2121
8
C*
124.4961
196.2605
9
C*
123.2126
141.2298
10
C*
118.9837
159.6921
11
C*
119.7184
159.3134
12
C*
121.3261
157.1417
13
H*
8.0757
10.3970
14
H*
7.3813
6.3271
15
H*
7.3957
4.9887
16
H*
7.8453
7.2629
17
C*
123.5644
126.3733
18
C*
123.8445
195.8681
19
C*
122.6126
188.9546
20
C*
119.9031
152.4573
21
C*
119.2604
158.6448
22
C*
118.6076
159.2745
23
C*
123.5162
142.8045
24
H*
7.8595
7.3974
25
H*
7.4048
5.0990
26
H*
7.4292
6.0479
27
H*
7.8959
10.5504
28
H*
8.1574
8.8922
29
H*
7.7621
5.5144
30
H*
6.2785
6.0277
31
O
-64.2184
588.0955
32
C*
14.5468
20.0443
33
H*
1.3364
7.4238
34
H*
0.9164
9.4010
35
H*
1.3103
7.8861
36
H*
3.8912
5.2423
37
H*
3.7974
5.5838
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
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