WebMO Job Summary
420266: C19H20O4, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
19
H
20
O
4
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-1037.27197799 Hartree
Dipole Moment
4.3470 Debye
Server
batch (431430)
CPU time
6176.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.2927395
0.04312114816
b
0.0508100
0.00169483917
c
0.0489631
0.00163323321
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
27.5638
44.1425
2
C*
200.4666
164.3661
3
C*
135.8378
165.9777
4
C*
136.2655
181.3161
5
C*
120.8767
144.5727
6
C*
169.9051
142.5126
7
C*
112.8104
154.3357
8
C*
136.7696
199.9560
9
H*
8.6236
7.6605
10
H*
6.9906
9.1381
11
O
188.7358
66.7306
12
C*
67.9716
59.3724
13
C*
34.2576
30.0205
14
C*
67.9716
59.3724
15
O
188.7358
66.7306
16
C*
169.9051
142.5126
17
C*
112.8104
154.3357
18
C*
136.7696
199.9560
19
C*
135.8378
165.9777
20
C*
136.2655
181.3161
21
C*
120.8767
144.5727
22
H*
7.2145
7.3862
23
H*
8.0346
8.4044
24
C*
200.4666
164.3661
25
C*
27.5638
44.1425
26
H*
2.1417
6.3336
27
H*
2.6967
4.4697
28
H*
2.6967
4.4697
29
O
-281.6827
942.2881
30
H*
8.6236
7.6605
31
H*
6.9906
9.1381
32
H*
4.0041
4.9260
33
H*
4.0041
4.9260
34
H*
2.5277
4.8087
35
H*
2.5277
4.8087
36
H*
4.0041
4.9260
37
H*
4.0041
4.9260
38
H*
7.2145
7.3862
39
H*
8.0346
8.4044
40
O
-281.6827
942.2881
41
H*
2.1417
6.3336
42
H*
2.6967
4.4697
43
H*
2.6967
4.4697
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF