WebMO Job Summary
33177: C8H8O3 o-vanilin Cs conformer 2, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.493806891 Hartree
Dipole Moment
4.1734 Debye
Server
class (33658)
CPU time
815.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.0019844
0.06677901150
b
0.8744723
0.02916925615
c
0.6109939
0.02038056274
Partial Charges
Atom
Symbol
Charge
1
C
-0.126234
2
O
-0.459600
3
C
0.423417
4
C
0.020566
5
C
-0.380495
6
C
-0.603947
7
C
0.875776
8
C
-0.121133
9
O
-0.538413
10
H
0.401865
11
C
0.213142
12
H
0.091686
13
O
-0.489602
14
H
0.091175
15
H
0.086052
16
H
0.097523
17
H
0.136580
18
H
0.145063
19
H
0.136580
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
56.1720
73.3961
2
O
229.6441
118.4346
3
C*
155.8731
126.3349
4
C*
119.6237
166.7088
5
C*
122.2087
166.1959
6
C*
128.7764
170.4578
7
C*
125.8732
164.1468
8
C*
162.3650
134.8185
9
O
199.0818
202.2792
10
H*
12.1524
21.6847
11
C*
201.9558
146.3503
12
H*
10.2773
4.1042
13
O
-224.0876
859.9683
14
H*
7.1520
4.2895
15
H*
7.0288
4.8450
16
H*
7.0617
8.1445
17
H*
3.6924
8.2542
18
H*
4.2000
7.8997
19
H*
3.6924
8.2542
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
DESK: A WASTEBASKET WITH DRAWERS.