WebMO Job Summary
385326: C7H12O3 ethyl levulinate C1, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR
Method
B3LYP
Stoichiometry
C
7
H
12
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-499.82710185 Hartree
Dipole Moment
1.7053 Debye
Server
class (386909)
CPU time
887.3 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.1449314
0.13826002921
b
0.4622097
0.01541765604
c
0.4250677
0.01417873227
Partial Charges
Atom
Symbol
Charge
1
C
-0.549211
2
C
0.473490
3
C
-0.179332
4
C
-0.227447
5
C
0.482241
6
O
-0.417567
7
C
0.169989
8
C
-0.485748
9
H
0.127803
10
H
0.124571
11
H
0.125068
12
H
0.128486
13
H
0.128085
14
O
-0.459829
15
H
0.139032
16
H
0.157928
17
H
0.153684
18
H
0.126670
19
O
-0.438497
20
H
0.146131
21
H
0.141831
22
H
0.132624
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
30.8334
57.5733
2
C*
213.8089
190.1433
3
C*
41.6073
54.0909
4
C*
31.0280
39.5582
5
C*
180.6882
94.4503
6
O
103.4214
186.2133
7
C*
65.6329
60.1367
8
C*
15.2746
22.8471
9
H*
1.0933
9.4570
10
H*
1.3186
7.6762
11
H*
1.3318
7.7806
12
H*
4.0494
5.4122
13
H*
4.0895
5.3851
14
O
-90.8425
604.5265
15
H*
2.3511
5.5364
16
H*
2.9031
4.8034
17
H*
2.9394
4.3579
18
H*
2.6837
6.0693
19
O
-315.3173
985.9332
20
H*
1.9036
6.6786
21
H*
2.0896
4.7397
22
H*
2.3522
3.8388
*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
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