GENERAL INFO

Title: acoh2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88257
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2H5O2
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: -229.477585969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4598 -3.3885 0.6421 3.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5351 -7.3250 -21.2305 -2.0762 0.2941 -0.8553

JOB |

Energies

Energy Value Units
SCF Done: -229.477585969 Eh
Zero-point correction 0.074946 Eh
Thermal correction to Energy 0.079545 Eh
Thermal correction to Enthalpy 0.080489 Eh
Thermal correction to Gibbs Free Energy 0.047788 Eh
Sum of electronic and zero-point Energies -229.402639 Eh
Sum of electronic and thermal Energies -229.398041 Eh
Sum of electronic and thermal Enthalpies -229.397097 Eh
Sum of electronic and thermal Free Energies -229.429798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4598 -3.3885 0.6421 3.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5351 -7.3250 -21.2305 -2.0762 0.2941 -0.8553

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