WebMO Job Summary
513800: t-t pseudoionone C13H20O, 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
13
H
20
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-582.620539399 Hartree
Dipole Moment
3.6590 Debye
Server
batch (526840)
CPU time
510.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.2723402
0.07579711028
b
0.1647848
0.00549662927
c
0.1570388
0.00523825052
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
26.3831
40.2295
2
C*
127.2956
146.7879
3
C*
120.7958
104.8588
4
C*
30.8688
18.3269
5
C*
44.1763
37.9869
6
C*
148.5012
175.4824
7
C*
120.5866
102.3076
8
C*
131.3196
173.0675
9
C*
118.9061
104.2532
10
C*
184.3063
158.9673
11
C*
30.1751
48.2602
12
H*
1.6226
6.0825
13
H*
2.0298
4.2634
14
H*
2.0272
4.2013
15
O
-243.9519
915.8018
16
H*
5.7259
8.6426
17
H*
7.5507
9.0502
18
H*
5.9235
8.2681
19
C*
17.3547
21.4905
20
H*
2.3346
7.6602
21
H*
1.8468
6.3259
22
H*
1.4539
7.2960
23
H*
2.0966
3.2639
24
H*
2.1268
4.7553
25
H*
1.7747
5.7101
26
H*
2.5386
5.6124
27
H*
5.3469
6.5860
28
C*
17.4107
23.2028
29
H*
1.9881
6.1369
30
H*
1.3710
8.1902
31
H*
1.3751
7.4840
32
H*
1.5216
6.4143
33
H*
1.6779
7.0748
34
H*
1.6882
7.4332
*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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