GENERAL INFO

Title: SM14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88089
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2H8O2
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -231.448940188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8894 -0.5882 3.0792 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5236 -25.0478 -21.0837 1.5698 4.8132 1.5982

JOB |

Energies

Energy Value Units
SCF Done: -231.448940188 Eh
Zero-point correction 0.105443 Eh
Thermal correction to Energy 0.113059 Eh
Thermal correction to Enthalpy 0.114003 Eh
Thermal correction to Gibbs Free Energy 0.073056 Eh
Sum of electronic and zero-point Energies -231.343498 Eh
Sum of electronic and thermal Energies -231.335881 Eh
Sum of electronic and thermal Enthalpies -231.334937 Eh
Sum of electronic and thermal Free Energies -231.375884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8894 -0.5882 3.0792 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5236 -25.0478 -21.0837 1.5698 4.8132 1.5982

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