WebMO Job Summary

632993: C14H14O2 S,S-hydrobenzoin (PCM=chloroform), NMR - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom=Connectivity
Stoichiometry C14H14O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -692.577507604 Hartree
Dipole Moment 3.2812 Debye
Server batch (646268)
CPU time 7301.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.7353459 0.02452849898
b 0.4274222 0.01425726994
c 0.3175018 0.01059072006

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 86.4742 28.3827
2 C* 88.6357 23.5746
3 C* 148.7578 195.9173
4 C* 134.0282 172.0836
5 C* 133.0271 185.1752
6 C* 133.5197 186.5493
7 C* 133.9294 187.0565
8 C* 131.8253 190.9004
9 H* 8.0819 9.8193
10 H* 7.7820 5.2780
11 H* 7.5485 4.2369
12 H* 7.3093 5.4603
13 H* 6.8548 8.3340
14 O 257.5200 53.2347
15 H* 1.7010 16.6726
16 H* 4.7772 5.5718
17 C* 147.4671 194.1587
18 C* 134.5540 172.6256
19 C* 132.7239 184.6290
20 C* 133.1246 185.6202
21 C* 133.5093 186.3244
22 C* 132.2561 191.9981
23 H* 8.0961 10.0292
24 H* 7.7436 5.2495
25 H* 7.5177 4.2728
26 H* 7.2721 5.6017
27 H* 6.8559 8.4758
28 O 270.6568 33.7005
29 H* 3.5147 15.6384
30 H* 4.9023 5.8700
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field MHz
Proton-proton coupling Hz

Quote

HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT