WebMO Job Summary
567404: 9. Isopentyl Acetate NMR (C7H14O2), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
7
H
14
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RHF Energy
-423.102370648 Hartree
MP2 Energy
-424.80344398618 Hartree
Dipole Moment
2.1972 Debye
Server
chem344 (2213983)
CPU time
68444.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.2973644
0.14334464678
b
0.6120438
0.02041558364
c
0.5581741
0.01861868386
Partial Charges
Atom
Symbol
Charge
1
C
-0.646632
2
C
0.470745
3
C
-0.249897
4
C
-0.003954
5
O
-0.538650
6
C
0.915187
7
C
-0.616682
8
H
0.146076
9
H
0.156933
10
H
0.146507
11
O
-0.564387
12
H
0.135649
13
H
0.132092
14
H
0.116848
15
H
0.119844
16
C
-0.525987
17
H
0.120879
18
H
0.127072
19
H
0.123779
20
H
0.072386
21
H
0.119789
22
H
0.124501
23
H
0.117901
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
26.6645
42.1526
2
C*
29.8860
7.7122
3
C*
40.8104
39.5641
4
C*
69.1816
60.1424
5
O
144.4260
185.0100
6
C*
172.2430
78.9238
7
C*
22.4570
45.6845
8
H*
2.0525
6.7353
9
H*
1.6731
8.8338
10
H*
2.0532
6.8155
11
O
-56.0856
532.0157
12
H*
4.0844
6.6134
13
H*
3.7347
4.2390
14
H*
1.7667
6.8193
15
H*
1.2803
5.0440
16
C*
22.9262
33.1868
17
H*
1.0080
10.4471
18
H*
1.1970
9.1301
19
H*
0.4561
8.0620
20
H*
1.4731
7.8147
21
H*
1.1263
10.6068
22
H*
0.7668
7.9108
23
H*
1.1226
10.1174
*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"