GENERAL INFO

Title: 44_MeOCO2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60016
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -304.314786301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 -3.3736 0.0039 4.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4995 -29.4408 -27.5973 -3.9907 0.0033 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -304.314786301 Eh
Zero-point correction 0.067316 Eh
Thermal correction to Energy 0.072651 Eh
Thermal correction to Enthalpy 0.073595 Eh
Thermal correction to Gibbs Free Energy 0.038856 Eh
Sum of electronic and zero-point Energies -304.247471 Eh
Sum of electronic and thermal Energies -304.242135 Eh
Sum of electronic and thermal Enthalpies -304.241191 Eh
Sum of electronic and thermal Free Energies -304.275931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 -3.3736 0.0039 4.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4995 -29.4408 -27.5973 -3.9907 0.0033 -0.0064

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