WebMO Job Summary

513799: Neral C10H16O, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C10H16O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -465.890716966 Hartree
Dipole Moment 3.0074 Debye
Server batch (526839)
CPU time 356.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.8025033 0.06012503824
b 0.4919947 0.01641117669
c 0.4075597 0.01359472826

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 26.3340 39.9894
2 C* 126.0394 144.8772
3 C* 121.8552 109.2743
4 C* 29.9835 16.2384
5 C* 37.6464 25.9206
6 C* 159.2821 196.7252
7 C* 117.9049 96.1472
8 C* 177.9313 140.7046
9 O -278.1421 988.4971
10 H* 9.7063 3.8849
11 H* 5.7451 6.6114
12 C* 27.2309 38.6145
13 H* 1.5501 7.5432
14 H* 2.1359 4.9412
15 H* 1.9471 6.6472
16 H* 1.5725 3.9701
17 H* 3.4722 4.7549
18 H* 2.1950 5.9500
19 H* 2.0518 5.6384
20 H* 5.5855 6.4805
21 C* 17.4637 23.1960
22 H* 1.9534 5.9874
23 H* 1.3440 8.1569
24 H* 1.3319 7.4836
25 H* 1.5762 6.4714
26 H* 1.6446 7.0310
27 H* 1.6734 7.4015
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

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