WebMO Job Summary
513803: c-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
-582.617252863 Hartree
Dipole Moment
3.0443 Debye
Server
batch (526843)
CPU time
536.8 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.5144362
0.05051615408
b
0.2058773
0.00686732753
c
0.1879327
0.00626876010
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
26.3809
40.2240
2
C*
127.1169
146.5811
3
C*
120.8424
105.9622
4
C*
31.8021
21.3824
5
C*
33.9358
25.0506
6
C*
149.2867
176.6406
7
C*
119.9461
134.5140
8
C*
132.3162
158.5860
9
C*
113.6675
111.1686
10
C*
186.6747
156.2219
11
C*
31.7197
49.8888
12
H*
1.5606
5.7486
13
H*
2.1575
4.2382
14
H*
2.1565
4.0827
15
O
-267.5971
921.3887
16
H*
5.5830
8.2121
17
H*
6.5289
9.4716
18
H*
7.8504
9.9628
19
C*
26.3580
36.4871
20
H*
1.7680
7.2344
21
H*
2.1235
5.4906
22
H*
1.8329
7.0436
23
H*
1.6180
4.3685
24
H*
2.6903
5.0565
25
H*
1.7493
5.9462
26
H*
2.3756
5.7424
27
H*
5.3682
6.9070
28
C*
17.4545
23.1913
29
H*
1.9839
6.0151
30
H*
1.3530
8.2072
31
H*
1.3608
7.5326
32
H*
1.5114
6.3574
33
H*
1.6753
7.0877
34
H*
1.6825
7.4371
*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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