WebMO Job Summary
513801: c-t pseudoionone C13H20O, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-582.620569023 Hartree
Dipole Moment
3.4123 Debye
Server
batch (526841)
CPU time
537.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.0062594
0.03356520063
b
0.2328059
0.00776556894
c
0.1945560
0.00648968961
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
26.3390
40.1187
2
C*
127.0289
146.3121
3
C*
120.9367
106.7391
4
C*
31.5617
20.7256
5
C*
35.1124
25.5615
6
C*
148.6750
176.6088
7
C*
120.5547
103.6132
8
C*
130.8115
172.6414
9
C*
118.5197
103.7707
10
C*
184.3061
158.9283
11
C*
30.2144
48.4016
12
H*
1.6277
6.0092
13
H*
2.0293
4.2528
14
H*
2.0340
4.3896
15
O
-243.6980
915.5782
16
H*
5.6966
8.4227
17
H*
7.6189
9.6612
18
H*
5.8362
7.1973
19
C*
26.3006
36.6263
20
H*
1.6028
7.0089
21
H*
2.1782
5.5843
22
H*
1.8656
7.1045
23
H*
1.7110
4.2403
24
H*
2.8579
5.1177
25
H*
1.8559
5.7767
26
H*
2.3881
5.7713
27
H*
5.4924
6.9747
28
C*
17.4731
23.1992
29
H*
1.9769
6.0156
30
H*
1.3674
8.2104
31
H*
1.3716
7.5224
32
H*
1.5798
6.3918
33
H*
1.6800
7.0955
34
H*
1.6920
7.4557
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5