*

αxx

αxy

αyy

αxz

αyz

αzz

α (esu)

Δα (esu)

DFT/6-311+G(dp)

−63.26

−7.0203

−53.472

0.0001

0.0000

−61.1477

8.786 × 10?24

1.322 × 10?24

HF/6-311G

−65.01

−7.5016

−53.534

0.0006

0.0002

−61.7588

8.906 × 10?24

1.518 × 10?24