GENERAL INFO

Title: acohdimer
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88256
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H8O4
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: -458.202903989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0031 -0.0065 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0617 -30.5680 -45.1358 -0.7656 0.1242 -0.0500

JOB |

Energies

Energy Value Units
SCF Done: -458.202903989 Eh
Zero-point correction 0.125968 Eh
Thermal correction to Energy 0.135983 Eh
Thermal correction to Enthalpy 0.136927 Eh
Thermal correction to Gibbs Free Energy 0.089027 Eh
Sum of electronic and zero-point Energies -458.076936 Eh
Sum of electronic and thermal Energies -458.066921 Eh
Sum of electronic and thermal Enthalpies -458.065977 Eh
Sum of electronic and thermal Free Energies -458.113877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0031 -0.0065 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0617 -30.5680 -45.1358 -0.7656 0.1242 -0.0500

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