GENERAL INFO

Title: ac2o
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88258
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H6O3
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: -381.736464040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8188 0.0378 -0.0172 4.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4205 -32.7175 -39.5852 0.0921 -0.0869 -2.8778

JOB |

Energies

Energy Value Units
SCF Done: -381.736464040 Eh
Zero-point correction 0.098721 Eh
Thermal correction to Energy 0.106749 Eh
Thermal correction to Enthalpy 0.107693 Eh
Thermal correction to Gibbs Free Energy 0.065451 Eh
Sum of electronic and zero-point Energies -381.637743 Eh
Sum of electronic and thermal Energies -381.629715 Eh
Sum of electronic and thermal Enthalpies -381.628771 Eh
Sum of electronic and thermal Free Energies -381.671013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8188 0.0378 -0.0172 4.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4205 -32.7175 -39.5852 0.0921 -0.0869 -2.8778

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