WebMO Job Summary

556332: C10H13O2N ethyl phenacetin ether isomer 1, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C10H13NO2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -594.105457847 Hartree
Dipole Moment 4.4374 Debye
Server batch (569395)
CPU time 304.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.3166678 0.11063212938
b 0.2962928 0.00988326397
c 0.2733959 0.00911950560

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 60.9056 55.0055
2 C* 15.9246 21.6768
3 H* 1.0258 9.0086
4 H* 1.5334 7.6896
5 H* 1.5334 7.6896
6 O 218.4042 62.0129
7 C* 146.3759 121.1950
8 C* 112.5777 136.9774
9 C* 113.8390 158.1893
10 C* 126.3678 131.2290
11 C* 109.2659 123.0016
12 C* 102.7580 139.8196
13 H* 6.1936 7.7151
14 H* 6.0578 6.5279
15 N 123.6694 106.0730
16 C* 155.0274 92.9996
17 C* 23.6174 44.9162
18 H* 1.5968 7.1150
19 H* 1.9675 5.5761
20 H* 1.9675 5.5761
21 O -81.4242 612.3914
22 H* 5.4612 8.0188
23 H* 8.5759 9.4070
24 H* 6.6950 6.2831
25 H* 3.7774 5.4803
26 H* 3.7774 5.4803
*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

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