WebMO Job Summary
567352: 9. Isopentyl alcohol (C5H12O), 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
5
H
12
O
Symmetry
C1
Basis
6-311+G(2d,p)
RHF Energy
-271.265911196 Hartree
MP2 Energy
-272.40840367728 Hartree
Dipole Moment
2.0251 Debye
Server
chem344 (2213651)
CPU time
12083.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.8895382
0.22981025760
b
1.7357950
0.05789988886
c
1.4873219
0.04961171838
Partial Charges
Atom
Symbol
Charge
1
C
-0.575923
2
C
0.356213
3
C
-0.178991
4
C
-0.060143
5
O
-0.501085
6
H
0.262119
7
H
0.105652
8
H
0.092946
9
H
0.082146
10
H
0.120536
11
C
-0.478902
12
H
0.113820
13
H
0.113733
14
H
0.123146
15
H
0.067977
16
H
0.117883
17
H
0.124139
18
H
0.114733
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
26.6821
42.0374
2
C*
29.5574
6.9473
3
C*
48.1937
46.7336
4
C*
67.7660
66.8429
5
O
306.3552
46.7428
6
H*
0.0173
16.0508
7
H*
3.6632
5.4278
8
H*
3.5802
4.7791
9
H*
1.3166
6.0624
10
H*
1.4393
4.3296
11
C*
22.8795
33.3865
12
H*
0.9552
10.2809
13
H*
1.1024
9.2269
14
H*
0.4680
8.1742
15
H*
1.3802
7.8499
16
H*
1.0864
10.4023
17
H*
0.7517
7.8391
18
H*
1.0422
10.0665
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.