WebMO Job Summary
556242: C10H12O4 rearranged D-A product, 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
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-689.187965045 Hartree
Dipole Moment
4.5659 Debye
Server
batch (569305)
CPU time
582.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.0528992
0.03512093690
b
0.6480698
0.02161728165
c
0.5342072
0.01781923413
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
33.3421
9.0313
2
C*
131.8879
144.9680
3
C*
120.5966
131.5446
4
C*
39.6114
19.7193
5
C*
39.0853
20.0929
6
C*
42.2419
18.0544
7
C*
161.2648
86.6743
8
O
-58.1989
517.4862
9
O
134.2366
178.3501
10
H*
5.7693
11.5979
11
H*
2.7892
5.7371
12
C*
165.5263
69.8593
13
O
126.4999
203.3097
14
C*
68.9354
49.6863
15
H*
4.1302
7.7562
16
H*
3.9098
6.4545
17
O
-57.6531
583.7414
18
H*
3.3598
6.5415
19
H*
2.7186
8.1007
20
H*
5.4609
2.4925
21
H*
5.9590
3.1131
22
C*
17.9179
22.4238
23
H*
1.7511
7.6903
24
H*
1.1464
5.7000
25
H*
0.7937
9.7037
26
H*
2.7191
7.9658
*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
Change starts when someone sees the next step. -- William Drayton