WebMO Job Summary
513802: t-c 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
-582.617219124 Hartree
Dipole Moment
2.8547 Debye
Server
batch (526842)
CPU time
529.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4951087
0.04987145807
b
0.2004589
0.00668658916
c
0.1807729
0.00602993488
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
26.3572
40.1444
2
C*
126.6574
145.6875
3
C*
121.2819
106.1526
4
C*
31.2269
18.8734
5
C*
43.7624
37.2599
6
C*
149.2549
175.4975
7
C*
119.8995
134.4448
8
C*
132.8371
159.2340
9
C*
113.9482
111.6721
10
C*
186.7475
156.2777
11
C*
31.7367
49.8784
12
H*
1.5678
5.6120
13
H*
2.1594
4.1908
14
H*
2.1616
4.2942
15
O
-267.4334
920.8646
16
H*
5.5948
7.8724
17
H*
6.4541
8.9883
18
H*
7.9447
10.9159
19
C*
16.0021
19.4446
20
H*
2.1181
7.2945
21
H*
1.7320
6.4137
22
H*
1.3493
7.5626
23
H*
2.0175
3.1855
24
H*
2.3041
4.9632
25
H*
1.8157
5.7165
26
H*
2.4771
5.6237
27
H*
5.4207
6.6299
28
C*
17.4257
23.1288
29
H*
1.9713
6.1258
30
H*
1.3503
8.1832
31
H*
1.3589
7.4701
32
H*
1.5509
6.4185
33
H*
1.6693
7.0805
34
H*
1.6753
7.4389
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER