WebMO Job Summary

556323: C9H9O4N ethyl ortho nitrobenzoate isomer 2, 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 -703.935337122 Hartree
Dipole Moment 3.4520 Debye
Server batch (569386)
CPU time 471.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.0528025 0.03511771133
b 0.5549033 0.01850958172
c 0.4091974 0.01364935605

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 62.0151 58.1492
2 C* 14.0745 19.0176
3 H* 0.9510 9.3668
4 H* 1.2280 7.3868
5 H* 1.4116 7.3368
6 O 127.0589 145.0884
7 C* 158.2748 82.0233
8 C* 125.2924 152.0885
9 C* 145.3011 107.4716
10 C* 119.5616 160.5748
11 C* 123.7634 168.2550
12 C* 125.6210 174.6364
13 C* 125.9220 166.1315
14 H* 7.6150 7.1395
15 H* 7.4578 4.7129
16 H* 7.3740 4.3207
17 H* 7.7476 5.1605
18 N -116.2075 271.4459
19 O -310.9129 722.3858
20 O -289.5205 706.5426
21 O -69.5762 571.0531
22 H* 4.2352 5.3277
23 H* 4.1405 6.1580
*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

KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID