GENERAL INFO

Title: m2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67507
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2H8O2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -231.448940353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6929 -3.1683 0.3831 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1043 -21.4280 -28.6719 -4.8459 1.4188 2.1313

JOB |

Energies

Energy Value Units
SCF Done: -231.448940353 Eh
Zero-point correction 0.105471 Eh
Thermal correction to Energy 0.113058 Eh
Thermal correction to Enthalpy 0.114002 Eh
Thermal correction to Gibbs Free Energy 0.073265 Eh
Sum of electronic and zero-point Energies -231.343469 Eh
Sum of electronic and thermal Energies -231.335882 Eh
Sum of electronic and thermal Enthalpies -231.334938 Eh
Sum of electronic and thermal Free Energies -231.375675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6929 -3.1683 0.3831 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1043 -21.4280 -28.6719 -4.8459 1.4188 2.1313

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