GENERAL INFO

Title: kf
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2737
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: FK
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -699.831711598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 10.4164 10.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4675 -15.4675 -24.2812 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -699.831711598 Eh
Zero-point correction 0.000715 Eh
Thermal correction to Energy 0.003479 Eh
Thermal correction to Enthalpy 0.004423 Eh
Thermal correction to Gibbs Free Energy -0.021633 Eh
Sum of electronic and zero-point Energies -699.830997 Eh
Sum of electronic and thermal Energies -699.828233 Eh
Sum of electronic and thermal Enthalpies -699.827289 Eh
Sum of electronic and thermal Free Energies -699.853344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 10.4164 10.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4675 -15.4675 -24.2812 0.0000 0.0000 0.0000

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