WebMO Job Summary
664024: C9H8O3 endo, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
9
H
8
O
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-573.424859031 Hartree
Dipole Moment
4.8096 Debye
Server
batch (677283)
CPU time
254.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4336289
0.04782071269
b
1.1521603
0.03843193080
c
0.8209693
0.02738458817
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
49.1102
21.7909
2
C*
130.9902
157.7193
3
C*
130.9902
157.7193
4
C*
49.1102
21.7909
5
C*
53.4559
25.8715
6
H*
1.7268
10.3361
7
H*
1.4071
10.2406
8
H*
3.1830
8.5334
9
C*
48.4697
34.8576
10
C*
48.4697
34.8576
11
C*
163.9123
80.8115
12
O
-18.3880
244.2213
13
C*
163.9123
80.8115
14
O
-87.5647
621.2074
15
O
-87.5647
621.2074
16
H*
3.1065
6.8141
17
H*
3.1065
6.8141
18
H*
6.2899
1.5585
19
H*
6.2899
1.5585
20
H*
3.1830
8.5334
*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
MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT.