WebMO Job Summary
485130: C19H16O2 Wittig product from 9-anthraldehyde, 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
-884.122409088 Hartree
Dipole Moment
1.7935 Debye
Server
batch (498161)
CPU time
1093 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.4216307
0.01406408630
b
0.1820679
0.00607313143
c
0.1312657
0.00437855245
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
59.9245
53.5324
2
C*
14.6835
19.4868
3
H*
1.0384
9.2518
4
H*
1.4238
7.7034
5
H*
1.3927
7.2235
6
O
129.2135
152.9296
7
C*
157.7171
76.4504
8
C*
120.6784
111.5132
9
C*
137.9644
164.6660
10
C*
125.1961
144.3070
11
C*
123.7022
192.0637
12
C*
124.8133
195.7494
13
C*
123.5583
141.4511
14
C*
119.1998
160.5106
15
C*
120.6139
160.9449
16
C*
120.6343
158.1194
17
H*
8.3707
11.1992
18
H*
7.4829
6.3493
19
H*
7.4293
5.1094
20
H*
7.8531
7.4065
21
C*
124.7541
126.8488
22
C*
123.9763
195.6565
23
C*
124.4060
189.4048
24
C*
119.4577
156.1240
25
C*
120.3954
160.7264
26
C*
119.2565
160.8357
27
C*
123.4876
142.5369
28
H*
7.8456
7.4390
29
H*
7.4550
5.1702
30
H*
7.5344
6.1736
31
H*
8.1807
10.6369
32
H*
8.1504
9.0990
33
H*
8.8786
8.8974
34
H*
6.1891
10.9773
35
O
-34.9637
560.7413
36
H*
4.1814
5.9327
37
H*
4.2186
5.4996
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.)