GENERAL INFO

Title: /reac_prod_actspec_cyc/opt fs8_l
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3417
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: FS8
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: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3285.29912020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7211 -5.2774 -0.3775 5.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7478 -131.5748 -119.0332 -1.0385 -5.1249 -4.2898

JOB |

Energies

Energy Value Units
SCF Done: -3285.29912020 Eh
Zero-point correction 0.013788 Eh
Thermal correction to Energy 0.026643 Eh
Thermal correction to Enthalpy 0.027588 Eh
Thermal correction to Gibbs Free Energy -0.028104 Eh
Sum of electronic and zero-point Energies -3285.285332 Eh
Sum of electronic and thermal Energies -3285.272477 Eh
Sum of electronic and thermal Enthalpies -3285.271533 Eh
Sum of electronic and thermal Free Energies -3285.327224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7211 -5.2774 -0.3775 5.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7478 -131.5748 -119.0332 -1.0385 -5.1249 -4.2898

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