Alex Granovsky
gran@classic.chem.msu.su
The excluded frequency is imaginary (this frequency is marked as
negative in the printout section). This means that your structure
is not a minimum on a PES but rather is a saddle point on a PES.
What is the magnitude of the imaginary/negative frequency?
Kind regards,
Alex Granovsky
On Fri Jul 17 '15 8:33am, Mridula Guin wrote
--------------------------------------------
>Dear firefly users
>During performing frequency calculation, in the thermochemistry section for an optimized geometry I am getting an imaginary frequency which is excluded. My question is whether the structure is stable or not? You can have a look to the part of the logfile below. Please help me to understand this.
>Thanks in advance..
>-------------------------------
> THERMOCHEMISTRY AT T= 298.15 K
> -------------------------------
>
>
>
> USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
> P= 1.01325E+05 PASCAL.
> ALL FREQUENCIES ARE SCALED BY 1.00000
> THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
> 480.71546 2956.60067 3437.31425
> THE ROTATIONAL SYMMETRY NUMBER IS 1.0
> THE ROTATIONAL CONSTANTS ARE (IN GHZ)
> 3.75084 0.60985 0.52456
> 1 IMAGINARY FREQUENCY VIBRATION(S) IS(ARE) EXCLUDED
> FROM THE FOLLOWING THERMOCHEMICAL ANALYSIS.
> THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
> 0.127532 HARTREE/MOLECULE 27990.070745 CM**-1/MOLECULE
> 80.027708 KCAL/MOL 334.835932 KJ/MOL
>