WebMO Job Summary

262030: C7H7O3N 4-nitrobenzyl alcohol C1, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR
Method B3LYP
Stoichiometry C7H7NO3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -551.45414228 Hartree
Dipole Moment 6.5981 Debye
Server class (262975)
CPU time 1005.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.4704826 0.11576283884
b 0.5704812 0.01902920453
c 0.4914925 0.01639442511

Partial Charges

Atom Symbol Charge
1 C -0.032162  
2 C 0.428652  
3 C -0.501097  
4 C -0.117826  
5 C 0.718106  
6 C -0.249200  
7 C -0.492943  
8 H 0.120695  
9 H 0.139595  
10 N -0.071125  
11 O -0.148595  
12 O -0.145950  
13 H 0.138715  
14 H 0.091400  
15 O -0.407374  
16 H 0.263799  
17 H 0.130979  
18 H 0.134332  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 67.9772 60.3551
2 C* 154.4145 197.0929
3 C* 128.6816 170.3671
4 C* 128.7716 182.6873
5 C* 153.8128 110.5489
6 C* 130.4376 185.5876
7 C* 129.5607 192.0947
8 H* 8.1485 9.7174
9 H* 8.7980 6.1247
10 N -144.1566 281.5268
11 O -303.5811 716.1009
12 O -304.2494 718.8485
13 H* 8.6751 5.8380
14 H* 7.2830 7.3107
15 O 299.4359 105.4544
16 H* 0.5920 18.9103
17 H* 5.2359 7.1340
18 H* 5.2525 6.7645
*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

QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.