WebMO Job Summary
324320: p-Methoxypropiophenone, 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
10
H
12
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-538.706233421 Hartree
Dipole Moment
2.5082 Debye
Server
batch (332074)
CPU time
137.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.0606734
0.10209307534
b
0.3904354
0.01302352309
c
0.3485518
0.01162643658
Partial Charges
Atom
Symbol
Charge
1
C
-0.361494
2
C
-0.426202
3
H
0.134193
4
H
0.163392
5
H
0.163392
6
C
0.396946
7
C
0.071121
8
C
-0.162488
9
C
-0.190873
10
C
0.371541
11
C
-0.176100
12
C
-0.181807
13
H
0.148291
14
H
0.151909
15
O
-0.553774
16
C
-0.209258
17
H
0.178954
18
H
0.161464
19
H
0.161464
20
H
0.141524
21
H
0.170175
22
O
-0.484308
23
H
0.165969
24
H
0.165969
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
33.6007
27.1123
2
C*
11.4243
6.7043
3
H*
0.6839
8.7123
4
H*
1.3758
8.2405
5
H*
1.3758
8.2405
6
C*
205.7562
167.7795
7
C*
133.4751
156.2683
8
C*
129.3566
176.0814
9
C*
116.6237
152.0153
10
C*
170.9622
122.6775
11
C*
114.9293
140.5023
12
C*
128.7461
165.4909
13
H*
8.0208
8.1188
14
H*
7.0117
5.5820
15
O
174.1485
126.5345
16
C*
58.8370
75.3455
17
H*
3.9716
7.2938
18
H*
3.7085
7.5361
19
H*
3.7085
7.5361
20
H*
7.0640
8.1003
21
H*
8.4379
6.7748
22
O
-310.4081
1026.8930
23
H*
2.6575
6.0220
24
H*
2.6575
6.0220
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN