WebMO Job Summary

672886: C13H8O UW-Bootcamp 9-fluorenone, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C13H8O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -575.596754423 Hartree
Dipole Moment 3.5655 Debye
Server batch (686223)
CPU time 2312.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4533089 0.04847716683
b 0.5857140 0.01953731605
c 0.4174663 0.01392517686

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 199.9999 124.4887
2 O -272.6913 999.5786
3 C* 141.2412 159.3156
4 C* 152.6199 178.3434
5 C* 152.6199 178.3434
6 C* 141.2412 159.3156
7 C* 129.7364 187.7891
8 C* 133.9003 181.3499
9 C* 139.4959 187.7406
10 C* 123.6978 171.3686
11 H* 7.6484 6.6734
12 H* 7.6383 5.4508
13 H* 7.4512 4.9303
14 H* 7.8958 5.2765
15 C* 123.6978 171.3686
16 C* 139.4959 187.7406
17 C* 133.9003 181.3499
18 C* 129.7364 187.7891
19 H* 7.8958 5.2765
20 H* 7.4512 4.9303
21 H* 7.6383 5.4508
22 H* 7.6484 6.6734
*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

MUD THROWN IS GROUND LOST -- FROM A TEA BAG