WebMO Job Summary

672941: C12H12OFe UW-Bootcamp acetylferrocene, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C12H12FeO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1803.60955226 Hartree
Dipole Moment 3.4276 Debye
Server batch (686278)
CPU time 9232.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.1229592 0.03745788695
b 0.6221290 0.02075198970
c 0.5381625 0.01795116874

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 28.9320 51.0555
2 C* 206.6480 180.5327
3 C* 85.4810 72.7160
4 C* 75.1339 82.5819
5 C* 75.5828 85.1709
6 C* 76.3306 89.6279
7 C* 75.4696 92.4421
8 H* 4.7450 4.8238
9 H* 4.0803 5.2274
10 H* 4.0231 5.3012
11 H* 4.2162 4.2276
12 O -295.9855 945.9521
13 H* 2.0551 6.9140
14 H* 2.7748 3.0547
15 H* 2.3088 6.2009
16 C* 72.1512 85.3481
17 C* 72.2930 86.8849
18 C* 75.9359 88.2837
19 C* 73.6468 88.5079
20 C* 72.6135 85.8893
21 H* 3.6376 5.4033
22 H* 3.9839 5.0818
23 H* 3.6037 4.2789
24 H* 3.9498 4.7918
25 H* 3.6013 5.3978
26 Fe -5663.5939 9619.5459
*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

I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING