WebMO Job Summary
632571: C14H14O2 R,S-hydrobenzoin (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
14
H
14
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-692.575300008 Hartree
Dipole Moment
2.7600 Debye
Server
batch (645846)
CPU time
7433 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.7644176
0.02549822651
b
0.4270786
0.01424580868
c
0.3386054
0.01129466039
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
82.8684
31.9710
2
C*
87.1832
30.8240
3
C*
146.6144
194.1189
4
C*
132.8516
189.4692
5
C*
133.2622
186.0910
6
C*
133.4430
186.6998
7
C*
132.7077
185.2840
8
C*
134.1488
173.5507
9
H*
6.7241
8.3547
10
H*
7.2682
5.5867
11
H*
7.5801
4.3443
12
H*
7.7484
5.4639
13
H*
8.0658
9.9925
14
O
258.3707
59.3051
15
H*
1.4470
15.4120
16
H*
5.0727
4.9908
17
C*
147.2093
192.3402
18
C*
131.9908
173.6352
19
C*
132.6555
184.1817
20
C*
132.3317
184.5044
21
C*
133.5996
187.4937
22
C*
131.2306
196.8819
23
H*
7.2244
9.9133
24
H*
7.3511
5.8691
25
H*
7.4816
4.2119
26
H*
7.6537
4.9508
27
H*
7.6312
8.5885
28
O
296.2854
59.1457
29
H*
2.7061
16.0991
30
H*
5.5859
7.5920
*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
TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE