WebMO Job Summary
385340: C9H16O4 ethyl levulinate acetal, 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
9
H
16
O
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-653.703670692 Hartree
Dipole Moment
2.6103 Debye
Server
class (386923)
CPU time
2116.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.7290730
0.05767566708
b
0.3286535
0.01096270074
c
0.2980335
0.00994132748
Partial Charges
Atom
Symbol
Charge
1
C
0.011826
2
C
-0.218831
3
C
-0.057606
4
C
-0.331118
5
H
0.118319
6
H
0.139018
7
H
0.132924
8
C
0.285867
9
O
-0.451332
10
O
-0.426116
11
C
0.167843
12
C
-0.484657
13
H
0.127201
14
H
0.122945
15
H
0.122917
16
H
0.127787
17
H
0.127816
18
H
0.143823
19
H
0.146432
20
O
-0.330889
21
C
0.073692
22
C
0.046450
23
O
-0.304680
24
H
0.108470
25
H
0.113111
26
H
0.108103
27
H
0.107237
28
H
0.137267
29
H
0.136180
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
30.2869
43.3832
2
C*
37.7836
39.6000
3
C*
118.1448
45.7114
4
C*
26.1743
42.8710
5
H*
1.3475
7.8253
6
H*
1.2344
7.8267
7
H*
1.1283
8.7019
8
C*
181.2637
93.4248
9
O
-93.3559
605.8938
10
O
105.3585
193.1306
11
C*
65.0968
59.7558
12
C*
15.4319
23.2378
13
H*
1.0849
9.6899
14
H*
1.2996
7.5711
15
H*
1.2991
7.5668
16
H*
4.0524
5.6795
17
H*
4.0515
5.6813
18
H*
2.4650
5.9111
19
H*
2.6001
6.0482
20
O
228.6760
137.5004
21
C*
70.7065
71.6612
22
C*
69.1694
74.3917
23
O
221.3620
119.9810
24
H*
4.0659
9.7202
25
H*
4.0106
8.3164
26
H*
4.0110
8.7691
27
H*
3.8049
9.1490
28
H*
1.9700
5.2969
29
H*
1.9396
5.1090
*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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