Subject: Re: CCL:g98 - dipole moment

From: "Jens Spanget-Larsen" <spanget_at_virgil.ruc.dk>
Date: Fri, 28 Nov 2003 08:40:31 +0100

Dear David, 
the dipole moment printed in the last part of the output file 
is in atomic units: 1 a.u. = e a0 = elementary charge times 
Bohr radius:

1 Debye = 10^(-18) esu cm = 3.3356 10^(-30) C m = 0.3934 e a0

Yours, Jens >--< 

"David Danovich" <dodik_at_yfaat.ch.huji.ac.il>

> In the Gaussian output file there is  information which related to
> dipole moment
> 
>  Dipole moment (Debye):
>     X=     0.0000    Y=     0.0000    Z=    -2.8469  Tot=     2.8469
> 
> 
> as well as some information in the end of  output file
>  
>  Version=DEC-AXP-OSF/1-G98RevA.7\State=1-A1\HF=-113.8636997\RMSD=8.275
>  e -05\Dipole=0.,0.,-1.1200326\PG=C02V [C2(C1O1),SGV(H2)]\\@
>  
> with some information about dipole.
> 
> What this last dipole means?

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JENS SPANGET-LARSEN         Office:         +45 4674 2710
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