GENERAL INFO

Title: acoh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88255
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2H4O2
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: -229.086270759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8540 0.5484 -0.0724 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0286 -18.0169 -22.6105 1.9489 -0.2489 0.0663

JOB |

Energies

Energy Value Units
SCF Done: -229.086270759 Eh
Zero-point correction 0.061835 Eh
Thermal correction to Energy 0.066406 Eh
Thermal correction to Enthalpy 0.067350 Eh
Thermal correction to Gibbs Free Energy 0.034564 Eh
Sum of electronic and zero-point Energies -229.024436 Eh
Sum of electronic and thermal Energies -229.019864 Eh
Sum of electronic and thermal Enthalpies -229.018920 Eh
Sum of electronic and thermal Free Energies -229.051706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8540 0.5484 -0.0724 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0286 -18.0169 -22.6105 1.9489 -0.2489 0.0663

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