Subject: CCL: Standard Orientation in G03

From: Connie Chang <cc236<<at>>cornell.edu>
Date: Wed, 01 Oct 2003 16:14:12 -0400

Hi --

Could someone tell me what is this "standard orientation" that Gaussian 
puts the molecule in after computations?   Is all of the info given by 
Gaussian -- electronic structure info, vibrational mode info, hessian 
etc.  all given in terms of this standard orientation?

Why?

Thanks!

Connie Chang

---

From: Carlos Silva Lopez <csilval<<at>>uvigo.es>
Date: Wed, 1 Oct 2003 22:55:15 +0200 (CEST)

Hi,
1P functions are commonly used for hydrogen polarization.
As long as the electric field affect the electrons behaviour you would
have an optimized structure with that perturbation. I do not know if the
perturbation is strong enough to affect noticeably the geometry.
The population analysis has nothing to do with the electonic levels, it is
just an analysis of the density, ususally for the ground state and usually
quite arbitrary.
You would obtain the effect of the electric field on the ground state of
the molecule (or on the state you applied your calculation)
Regards

_-_-_-_-_-_-_-_-_-_-_-_-

   Carlos Silva Lspez
 Dept. Qummica Organica
  Universidade de Vigo
  Phone:0034 986812226
-_-_-_-_-_-_-_-_-_-_-_-_