WebMO Job Summary

124435: 11. o,p-dinitromethyl benzoate, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry C8H6N2O6
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -869.052635447 Hartree
Dipole Moment 3.6925 Debye
Server batch (126875)
CPU time 5034.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.0716487 0.03574635290
b 0.3336772 0.01113027333
c 0.2691091 0.00897651335

Partial Charges

Atom Symbol Charge
1 C -0.266310  
2 O -0.202171  
3 C 0.291788  
4 C 1.177992  
5 C -0.550002  
6 C -0.449134  
7 C 0.288507  
8 C -0.217257  
9 C -0.379180  
10 H 0.168400  
11 H 0.187441  
12 N -0.009316  
13 O -0.117494  
14 O -0.115019  
15 H 0.217708  
16 N 0.036877  
17 O -0.113287  
18 O -0.100721  
19 O -0.380131  
20 H 0.168526  
21 H 0.185001  
22 H 0.177782  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 55.8573 73.0518
2 O 126.5034 165.7512
3 C* 181.0234 104.2839
4 C* 157.5966 195.6706
5 C* 171.8633 129.1934
6 C* 139.6894 194.5458
7 C* 168.4012 126.8998
8 C* 148.0078 216.3588
9 C* 152.2663 208.1382
10 H* 8.5981 8.4083
11 H* 9.7522 6.9582
12 N -174.3999 345.8729
13 O -368.2485 839.6750
14 O -372.2084 841.2967
15 H* 9.8407 6.1429
16 N -182.3204 353.7893
17 O -409.6305 839.1089
18 O -397.3871 839.1504
19 O -164.7926 703.2972
20 H* 3.6148 7.7063
21 H* 3.8674 7.9202
22 H* 4.0951 8.1720
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER