GENERAL INFO

Title: 00-CsI-mes
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120650
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: CsI
Calculation type: Single point Minimum
Method(s): AsymmetricIEFPCM
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -31.3047077215 Eh
Zero-point correction 0.000168 Eh
Thermal correction to Energy 0.004476 Eh
Thermal correction to Enthalpy 0.005753 Eh
Thermal correction to Gibbs Free Energy -0.039112 Eh
Sum of electronic and zero-point Energies -31.304539 Eh
Sum of electronic and thermal Energies -31.300232 Eh
Sum of electronic and thermal Enthalpies -31.298955 Eh
Sum of electronic and thermal Free Energies -31.343819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 17.0707 17.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7575 -42.7575 -42.7788 0.0000 0.0000 0.0000

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