GENERAL INFO

Title: /reactants CsHCO3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493174
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: CHCsO3
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: -284.628483675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2110 12.0682 1.1430 12.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4830 32.6304 -46.4664 -58.6551 -5.0172 -2.4792

JOB |

Energies

Energy Value Units
SCF Done: -284.628483675 Eh
Zero-point correction 0.027168 Eh
Thermal correction to Energy 0.032865 Eh
Thermal correction to Enthalpy 0.033810 Eh
Thermal correction to Gibbs Free Energy -0.005260 Eh
Sum of electronic and zero-point Energies -284.601315 Eh
Sum of electronic and thermal Energies -284.595618 Eh
Sum of electronic and thermal Enthalpies -284.594674 Eh
Sum of electronic and thermal Free Energies -284.633744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2110 12.0682 1.1430 12.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4830 32.6304 -46.4664 -58.6551 -5.0172 -2.4792

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