WebMO Job Summary
324315: Isopropyl acetate, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
5
H
10
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-347.021931378 Hartree
Dipole Moment
1.7612 Debye
Server
batch (332069)
CPU time
39.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.5064400
0.15031865812
b
1.7374325
0.05795450998
c
1.7208340
0.05740084362
Partial Charges
Atom
Symbol
Charge
1
C
-0.519775
2
C
0.606868
3
O
-0.469388
4
C
0.144681
5
C
-0.467007
6
H
0.151078
7
H
0.144942
8
H
0.186607
9
C
-0.467007
10
H
0.151078
11
H
0.186607
12
H
0.144942
13
H
0.142388
14
O
-0.473763
15
H
0.179827
16
H
0.178960
17
H
0.178960
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
21.5377
41.4948
2
C*
160.8866
78.9596
3
O
121.1038
145.1452
4
C*
72.9860
66.6788
5
C*
19.9090
27.5464
6
H*
1.2632
7.8214
7
H*
0.8441
8.4020
8
H*
2.4227
5.4321
9
C*
19.9090
27.5464
10
H*
1.2632
7.8214
11
H*
2.4227
5.4321
12
H*
0.8441
8.4020
13
H*
4.2007
4.5600
14
O
-86.0014
556.6008
15
H*
1.4098
7.1825
16
H*
1.9277
5.7990
17
H*
1.9277
5.7990
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"