WebMO Job Summary

556280: C9H9O4N ethyl ortho nitrobenzoate isomer 1, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C9H9NO4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -703.933232072 Hartree
Dipole Moment 5.4536 Debye
Server batch (569343)
CPU time 458.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.0630218 0.03545859049
b 0.5039480 0.01680989586
c 0.3715069 0.01239213630

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 61.5922 57.1033
2 C* 14.4316 18.9115
3 H* 1.1077 9.1747
4 H* 1.4314 7.7555
5 H* 1.5076 7.3095
6 O 129.6975 144.8422
7 C* 157.0036 80.0621
8 C* 126.8067 151.3174
9 C* 144.7421 110.4745
10 C* 120.0342 162.2664
11 C* 123.2916 168.0048
12 C* 125.1705 173.8744
13 C* 123.5131 162.4128
14 H* 7.3980 7.7033
15 H* 7.3915 4.9688
16 H* 7.3510 4.2420
17 H* 7.7942 4.8634
18 N -113.8409 266.7555
19 O -311.9320 724.4296
20 O -286.4930 704.0288
21 O -86.6231 588.6636
22 H* 4.3675 5.7477
23 H* 4.2015 5.6785
*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

SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS