GENERAL INFO

Title: 43_MeOCO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60017
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C2H3O3
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: -1 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: -303.817307300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2789 -0.3102 0.0000 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1189 -38.0059 -29.0462 0.8352 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -303.817307300 Eh
Zero-point correction 0.053985 Eh
Thermal correction to Energy 0.058997 Eh
Thermal correction to Enthalpy 0.059941 Eh
Thermal correction to Gibbs Free Energy 0.025830 Eh
Sum of electronic and zero-point Energies -303.763322 Eh
Sum of electronic and thermal Energies -303.758310 Eh
Sum of electronic and thermal Enthalpies -303.757366 Eh
Sum of electronic and thermal Free Energies -303.791478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2789 -0.3102 0.0000 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1189 -38.0059 -29.0462 0.8352 -0.0004 -0.0004

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