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Use The Provided Computational Chemistry Data Using The Density Functional

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Figure 10. NMR trans Spectrum
Calculated
10
‘H Spectrum
Figure 11. NMR trans
Figure 12. NMR trans Summary Table
Job type:
Energy
position
8 c
mult
OH
(J in Hz)
HMBC(H-C)
Method:
B3LYP
25.9
CH3
2.7
S
Basis set:
6-31G*
2
157.9
CH
8.0
S
Start From:
B3LYP.6-31G* NMR=GE
Label
With Options:
NMR=GEOMOD
N1
-270.5
XH
3.6
S
Energy:
-209.200137 hartrees
01
-56.1Science