WebMO Job Summary
324249: 2-Isopropoxypropane, NMR - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
6
H
14
O
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-312.288992362 Hartree
Dipole Moment
1.3854 Debye
Server
batch (332003)
CPU time
43.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.1175775
0.13734760132
b
1.4928607
0.04979647287
c
1.2891114
0.04300012778
Partial Charges
Atom
Symbol
Charge
1
C
0.138132
2
C
-0.445906
3
H
0.152040
4
H
0.154990
5
H
0.140213
6
C
-0.440067
7
H
0.143587
8
H
0.137549
9
H
0.154652
10
O
-0.511933
11
C
0.138132
12
C
-0.445906
13
H
0.152040
14
H
0.154990
15
H
0.140213
16
C
-0.440067
17
H
0.143587
18
H
0.137549
19
H
0.154652
20
H
0.120777
21
H
0.120777
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
76.2917
72.1853
2
C*
23.8145
33.2341
3
H*
1.3081
7.8323
4
H*
1.1242
6.3830
5
H*
0.7742
8.4506
6
C*
22.9873
31.2277
7
H*
1.3610
6.4926
8
H*
0.6892
8.7604
9
H*
1.0118
6.1633
10
O
220.6435
62.7606
11
C*
76.2917
72.1853
12
C*
23.8145
33.2341
13
H*
1.3081
7.8323
14
H*
1.1242
6.3830
15
H*
0.7742
8.4506
16
C*
22.9873
31.2277
17
H*
1.3610
6.4926
18
H*
0.6892
8.7604
19
H*
1.0118
6.1633
20
H*
3.5870
3.4619
21
H*
3.5870
3.4619
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
QED = W**5 (WHICH WAS WHAT WE WANTED)