WebMO Job Summary
632563: C17H18O2 R,R-acetal of hydrobenzoin C2 (PCM=chloroform), NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom=Connectivity
Stoichiometry
C
17
H
18
O
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-809.338490699 Hartree
Dipole Moment
0.8188 Debye
Server
batch (645838)
CPU time
8410 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.4080831
0.01361218700
b
0.3555135
0.01185865390
c
0.2171254
0.00724252376
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
94.1316
39.1215
2
C*
94.1316
39.1215
3
H*
4.8372
5.6693
4
C*
144.5952
189.5909
5
C*
131.7036
189.8282
6
C*
133.8640
186.4863
7
C*
133.4974
185.6671
8
C*
133.1276
184.5377
9
C*
134.0760
172.4784
10
H*
7.0098
9.1784
11
H*
7.4431
5.6316
12
H*
7.6268
4.2867
13
H*
7.8209
5.7172
14
H*
8.1028
10.9089
15
O
182.4837
96.0631
16
C*
117.4125
44.6159
17
O
182.4837
96.0631
18
C*
27.7739
42.7104
19
H*
1.6310
8.1740
20
H*
1.7580
7.1003
21
H*
1.5296
8.6097
22
C*
27.7739
42.7104
23
H*
1.5296
8.6097
24
H*
1.6310
8.1740
25
H*
1.7580
7.1003
26
H*
4.8372
5.6693
27
C*
144.5952
189.5909
28
C*
131.7036
189.8282
29
C*
133.8640
186.4863
30
C*
133.4974
185.6671
31
C*
133.1276
184.5377
32
C*
134.0760
172.4784
33
H*
7.0098
9.1784
34
H*
7.4431
5.6316
35
H*
7.6268
4.2867
36
H*
7.8209
5.7172
37
H*
8.1028
10.9089
*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
TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN