Table 4.

Calculated all β components and β _tot value of1-(2-aminophenyl)pyrrolebyB3LYP/6–311++G∗∗method.

μ and $\mathbf{\alpha }$ components	B3LYP/6–311++G∗∗	$\mathit{\beta }$ components	B3LYP/6–311++G∗∗
$\text{μ}$x	0.5240832	βxxx	111.4655101
$\text{μ}$y	0.5202414	βxxy	-17.9044683
$\text{μ}$z	0.1525503	βxyy	80.022578
$\text{μ}$(D)	0.56858590	βyyy	-33.3158682
$\text{α}$xx	153.2053703	βxxz	20.6075202
$\text{α}$xy	-2.2506453	βxyz	-55.9881151
$\text{α}$yy	79.34518	βyyz	40.5048559
$\text{α}$xz	1.8711959	βxzz	9.5072421
$\text{α}$yz	-24.7250373	βyzz	-35.3795389
$\text{α}$zz	86.1419551	βzzz	29.694309
Δα	40.82122 × 10−12esu
$\text{α }$(esu)	15.74341 × 10−12esu	βtotal (esu)	1.730348×10−30esu