GENERAL INFO

Title: /common CsF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43377
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: CsF
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -120.042770185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6402 -0.0000 0.0000 12.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1220 -23.9443 -23.9443 -25.9181 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -120.042770185 Eh
Zero-point correction 0.000407 Eh
Thermal correction to Energy 0.003362 Eh
Thermal correction to Enthalpy 0.004307 Eh
Thermal correction to Gibbs Free Energy -0.024216 Eh
Sum of electronic and zero-point Energies -120.042363 Eh
Sum of electronic and thermal Energies -120.039408 Eh
Sum of electronic and thermal Enthalpies -120.038464 Eh
Sum of electronic and thermal Free Energies -120.066986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6402 -0.0000 -0.0000 12.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1220 -23.9443 -23.9443 -25.9181 -0.0000 0.0000

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