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Alexandr
planfactor@mail.ru

I perform work with a molecule of organic connection from 40 atoms.
In the beginning I find a stationary point:

$contrl=optimize [.]
[...]

... I receive:
[...]
ENERGY =-1311.5429273
[...]
MAXIMUM GRADIENT = 0.0000744 RMS GRADIENT = 0.0000248
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
[...]

Further for the found stationary point I calculate hessian:
$contrl=hessian [...]
[...]
                       1        2       3      4      5
      FREQUENCY:    36.36    32.43   10.77   8.51   5.90  
   REDUCED MASS:   8.77061 8.84577 9.28704 8.91738 9.52289
   IR INTENSITY:   0.18500 0.10810 0.05133 0.12040 0.03344
[...}
Thank God, all frequencies are positive, hence, the found stationary point
characterises a minimum (local) on PES.
But further I read in thermodynamics section:
[...}
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
       0.280207 HARTREE/MOLECULE
[...}
How to use this size 0.280207? To take away, add to size TOTAL ENERGY received above?
What will it give to me? I count a series from this and ionic forms.
Perhaps, it is necessary to correct received for them TOTAL ENERGY?
I wait for the help.

With regards,
Alexandr