WebMO Job Summary

632818: C17H18O2 R,S-acetal of hydrobenzoin C1 (PCM=chloroform), NMR - Gaussian

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 C17H18O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -809.333131523 Hartree
Dipole Moment 1.0890 Debye
Server batch (646093)
CPU time 13566.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.4650939 0.01551386259
b 0.3601467 0.01201320081
c 0.2509959 0.00837232203

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 89.6938 54.2458
2 C* 88.9635 57.3906
3 H* 5.9231 7.9911
4 C* 144.7637 192.2884
5 C* 132.8740 193.7342
6 C* 133.2253 187.4558
7 C* 132.6771 185.1826
8 C* 132.6478 184.8559
9 C* 133.1958 172.1315
10 H* 7.5038 8.6284
11 H* 7.4810 4.8820
12 H* 7.3624 4.0361
13 H* 7.3083 6.0769
14 H* 7.4255 9.7666
15 O 189.4616 110.3848
16 C* 116.9659 43.1542
17 O 189.2948 103.7186
18 C* 27.3092 43.9793
19 H* 1.7660 8.4883
20 H* 1.8414 7.4785
21 H* 1.7809 8.3143
22 C* 23.7378 40.3551
23 H* 1.2714 9.2067
24 H* 1.4265 8.2911
25 H* 2.0409 7.5340
26 C* 148.1677 195.1087
27 C* 132.8039 175.6872
28 C* 132.6609 185.2401
29 C* 132.1777 184.5045
30 C* 133.1025 185.8581
31 C* 132.3085 190.6188
32 H* 7.9159 10.7752
33 H* 7.5920 5.8474
34 H* 7.3382 3.9588
35 H* 7.2093 5.1113
36 H* 6.9249 8.5111
37 H* 5.6502 7.0917
*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

EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981