WebMO Job Summary
324322: p-Methoxypropiophenone, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-538.70623342 Hartree
Dipole Moment
2.5082 Debye
Server
batch (332076)
CPU time
138.8 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
-0.209258
2
O
-0.553774
3
C
0.371541
4
C
-0.176100
5
C
-0.181807
6
C
0.071121
7
C
-0.162488
8
C
-0.190873
9
H
0.141524
10
H
0.170175
11
C
0.396946
12
C
-0.361494
13
C
-0.426202
14
H
0.134193
15
H
0.163392
16
H
0.163392
17
H
0.165969
18
H
0.165969
19
O
-0.484308
20
H
0.148291
21
H
0.151909
22
H
0.178954
23
H
0.161464
24
H
0.161464
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
58.8370
75.3455
2
O
174.1485
126.5345
3
C*
170.9622
122.6775
4
C*
114.9293
140.5023
5
C*
128.7461
165.4909
6
C*
133.4751
156.2683
7
C*
129.3566
176.0814
8
C*
116.6237
152.0153
9
H*
7.0640
8.1003
10
H*
8.4379
6.7748
11
C*
205.7562
167.7795
12
C*
33.6007
27.1123
13
C*
11.4243
6.7043
14
H*
0.6839
8.7123
15
H*
1.3758
8.2405
16
H*
1.3758
8.2405
17
H*
2.6575
6.0220
18
H*
2.6575
6.0220
19
O
-310.4081
1026.8930
20
H*
8.0208
8.1188
21
H*
7.0117
5.5820
22
H*
3.9716
7.2938
23
H*
3.7085
7.5361
24
H*
3.7085
7.5361
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"