GENERAL INFO

Title: /reactants Cs2CO3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493178
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: CCs2O3
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -304.202703478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5406 6.2939 10.2836 12.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6126 -0.9037 -42.1304 -25.7063 -66.3079 -7.4276

JOB |

Energies

Energy Value Units
SCF Done: -304.202703478 Eh
Zero-point correction 0.015549 Eh
Thermal correction to Energy 0.022976 Eh
Thermal correction to Enthalpy 0.023920 Eh
Thermal correction to Gibbs Free Energy -0.021944 Eh
Sum of electronic and zero-point Energies -304.187155 Eh
Sum of electronic and thermal Energies -304.179727 Eh
Sum of electronic and thermal Enthalpies -304.178783 Eh
Sum of electronic and thermal Free Energies -304.224647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5406 6.2939 10.2836 12.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6126 -0.9037 -42.1304 -25.7063 -66.3079 -7.4276

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