(CH3)2-N-CH2CH2OH
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in 2-Dimethylaminoethanol
	The microwave spectrum of 2-dimethylaminoethanol was investigated by Penn and Birkenmeier [1].
	Calculation of the 14N nuclear quadrupole coupling constant tensor was made here on ropt molecular structures given by MP2/6-311++G(d,p) and MP2/6-311+G(df,pd) optimization.
	Calculated nitrogen nqcc's are given in Table 1, rotational constants and electric dipole moments in Table 2.  Optimized structure parameters are given here in Z-Matrix format.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Øz,C(8)N  is angle between the z-principal axes of the nqcc tensor and the C(8)N bond axis.  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  14N nqcc's in 2-Dimethylaminoethanol (MHz).  Calculation was made on (1) MP2/6-311++G(d,p) and (2) MP2/6-311+G(df,pd) ropt structures.     Calc (1) Calc (2) Expt     Xaa 0.917 0.905 Xbb 2.505 2.521 Xcc - 3.422 - 3.426 Xab 0.457 0.413 Xac 3.156 3.157 Xbc - 0.870 - 0.781   RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.630 2.622 Xyy 2.578 2.568 Xzz - 5.208 - 5.190 ETA - 0.010 - 0.010 Øz,C(8)N 107.7 107.6
	Table 2.  2-Dimethylaminoethanol. Rotational Constants (MHz) and Dipole Moments * (D).  ropt(1) = MP2/6-311+G(d,p), ropt(2) = MP2/6-311+G(df,pd).   ropt(1) ropt(2)   Expt [1]    A 5803 5829 5814.0(2)  B 2233 2261 2214.54(2)  C 2054 2083 2037.96(2) |µa| 2.48 2.48 2.27(2) |µb| 0.47 0.40 0.3(1) |µc| 1.26 1.29 1.16(5) |µtot| 2.82 2.83 2.56   * Calculated by B3PW91/6-311+G(df,pd) method on MP2 ropt structures.
	[1] R.E.Penn and J.A.Birkenmeier, J.Mol.Spectrosc. 62,416(1976).
	Dimethylamine		Diethylamine		Methylaminoethane		2-Methylaminoethanol
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 27 Dec 2013