GENERAL INFO

Title: aco
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88254
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2H3O2
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

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: -228.588529740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1331 3.9481 -0.0030 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2879 -29.8332 -23.9512 0.8868 0.2704 -0.1891

JOB |

Energies

Energy Value Units
SCF Done: -228.588529740 Eh
Zero-point correction 0.048754 Eh
Thermal correction to Energy 0.053080 Eh
Thermal correction to Enthalpy 0.054025 Eh
Thermal correction to Gibbs Free Energy 0.021803 Eh
Sum of electronic and zero-point Energies -228.539776 Eh
Sum of electronic and thermal Energies -228.535449 Eh
Sum of electronic and thermal Enthalpies -228.534505 Eh
Sum of electronic and thermal Free Energies -228.566727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1331 3.9481 -0.0030 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2879 -29.8332 -23.9512 0.8868 0.2704 -0.1891

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