GENERAL INFO

Title: m3Aa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67506
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3H12O3
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: -347.185806028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4269 3.4156 -1.8868 4.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9567 -34.4561 -41.2979 1.6024 -3.3151 -0.7920

JOB |

Energies

Energy Value Units
SCF Done: -347.185806028 Eh
Zero-point correction 0.159910 Eh
Thermal correction to Energy 0.171557 Eh
Thermal correction to Enthalpy 0.172501 Eh
Thermal correction to Gibbs Free Energy 0.121333 Eh
Sum of electronic and zero-point Energies -347.025896 Eh
Sum of electronic and thermal Energies -347.014249 Eh
Sum of electronic and thermal Enthalpies -347.013305 Eh
Sum of electronic and thermal Free Energies -347.064473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4269 3.4156 -1.8868 4.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9567 -34.4561 -41.2979 1.6024 -3.3151 -0.7920

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