From chemistry-request # - at - # ccl.net Wed Nov 19 03:58:19 2003
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Date: Wed, 19 Nov 2003 16:57:45 +0800 (CST)
From: =?gb2312?q?Jinsong=20Zhao?= <zh_jinsong/at/yahoo.com.cn>
Subject: CCL: dipole and polarizability in MOPAC
To: CCL <chemistry/at/ccl.net>
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Dear all,

I have met some difficult to recognize the value of
dipole (or dipole moment) and polarizability (or
polarizability volume) in the output file of MOPAC
6.0.

I wonder what's the difference between the dipole and
dipole moment, and between the polarizability and
polarizability volume. What's the values given by
MOPAC 6.0? And which values should be reported in
paper?

The section of dipole and polarizability in the output
file of MOPAC 6.0 is appended in the end of this email
as an example.

Thank you very much for your concern on this matter.

Best wishes,

Jinsong



********************** DIPOLE************************
                     E4             DIP

     X               .000022        .000022
     Y               .002344        .002343
     Z               .000211        .000211

 MAGNITUDE:          .002353        .002353  (A.U.)
                     .005981        .005980  (DEBYE)


 
 *********** POLARIZABILITY (ALPHA)******************
 
   COMPONENT            E4             DIP

        XX           42.104728      42.102071
        YY           40.480639      40.478266
        ZZ           41.255487      41.252784
        XY             .000172        .000037
        XZ            -.001798       -.001890
        YZ            -.002255       -.002358

AVERAGE POLARIZABILITY: E4             DIP
                     41.280284      41.277707  A.U.
                     6.116913       6.116531  ANG.**3
                     1.223349E-23   1.223273E-23  ESU

=====
(Mr.) Jinsong Zhao
Ph.D. Candidate
School of the Environment
Nanjing University
No.22 Hankou Road, Najing 210093
P.R. China
E-mail: zh_jinsong/at/yahoo.com.cn

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