GENERAL INFO

Title: m3Ba
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67504
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: -347.191201632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 -0.3225 -1.2221 1.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3527 -38.6473 -40.9498 -1.3427 -5.7548 -1.2953

JOB |

Energies

Energy Value Units
SCF Done: -347.191201632 Eh
Zero-point correction 0.160760 Eh
Thermal correction to Energy 0.172033 Eh
Thermal correction to Enthalpy 0.172977 Eh
Thermal correction to Gibbs Free Energy 0.122758 Eh
Sum of electronic and zero-point Energies -347.030441 Eh
Sum of electronic and thermal Energies -347.019169 Eh
Sum of electronic and thermal Enthalpies -347.018225 Eh
Sum of electronic and thermal Free Energies -347.068444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 -0.3225 -1.2221 1.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3527 -38.6473 -40.9498 -1.3427 -5.7548 -1.2953

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