WebMO Job Summary
632996: C14H14O2 R,R-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
-692.577507607 Hartree
Dipole Moment
3.2810 Debye
Server
batch (646271)
CPU time
7364.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.7353350
0.02452813539
b
0.4274405
0.01425788036
c
0.3175062
0.01059086683
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
86.4734
28.3819
2
C*
88.6382
23.5803
3
C*
148.7567
195.9175
4
C*
131.8263
190.9016
5
C*
133.9298
187.0564
6
C*
133.5196
186.5492
7
C*
133.0272
185.1756
8
C*
134.0286
172.0861
9
H*
6.8547
8.3339
10
H*
7.3093
5.4602
11
H*
7.5485
4.2368
12
H*
7.7820
5.2780
13
H*
8.0820
9.8194
14
O
257.5141
53.2417
15
H*
1.7011
16.6727
16
H*
4.7772
5.5717
17
C*
147.4671
194.1582
18
C*
134.5544
172.6270
19
C*
132.7241
184.6293
20
C*
133.1248
185.6202
21
C*
133.5103
186.3251
22
C*
132.2556
191.9984
23
H*
8.0961
10.0291
24
H*
7.7436
5.2495
25
H*
7.5177
4.2728
26
H*
7.2720
5.6018
27
H*
6.8558
8.4759
28
O
270.6621
33.6943
29
H*
3.5144
15.6386
30
H*
4.9022
5.8698
*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
K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT