GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3hcooo_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32755
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4O3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -304.293468021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6375 -1.2885 2.8332 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1673 -31.2551 -29.2992 7.1800 -0.8144 0.3224

JOB |

Energies

Energy Value Units
SCF Done: -304.293468021 Eh
Zero-point correction 0.064597 Eh
Thermal correction to Energy 0.070142 Eh
Thermal correction to Enthalpy 0.071087 Eh
Thermal correction to Gibbs Free Energy 0.035591 Eh
Sum of electronic and zero-point Energies -304.228871 Eh
Sum of electronic and thermal Energies -304.223326 Eh
Sum of electronic and thermal Enthalpies -304.222381 Eh
Sum of electronic and thermal Free Energies -304.257877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6375 -1.2885 2.8332 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1673 -31.2551 -29.2992 7.1800 -0.8144 0.3224

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