GENERAL INFO

Title: /generics CsF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446521
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -120.121892776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4205 0.0000 0.0000 10.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0683 -24.0449 -24.0449 -21.3667 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -120.121892776 Eh
Zero-point correction 0.000587 Eh
Thermal correction to Energy 0.003423 Eh
Thermal correction to Enthalpy 0.004367 Eh
Thermal correction to Gibbs Free Energy -0.023666 Eh
Sum of electronic and zero-point Energies -120.121306 Eh
Sum of electronic and thermal Energies -120.118470 Eh
Sum of electronic and thermal Enthalpies -120.117526 Eh
Sum of electronic and thermal Free Energies -120.145559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4205 0.0000 0.0000 10.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0683 -24.0449 -24.0449 -21.3667 0.0000 0.0000

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