GENERAL INFO

Title: pm3Ba2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67487
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3H13O3
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: -347.613196310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1063 1.4713 -3.1857 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7654 -24.2602 -35.0159 -3.1766 0.3425 -0.7422

JOB |

Energies

Energy Value Units
SCF Done: -347.613196310 Eh
Zero-point correction 0.172394 Eh
Thermal correction to Energy 0.183500 Eh
Thermal correction to Enthalpy 0.184445 Eh
Thermal correction to Gibbs Free Energy 0.135292 Eh
Sum of electronic and zero-point Energies -347.440803 Eh
Sum of electronic and thermal Energies -347.429696 Eh
Sum of electronic and thermal Enthalpies -347.428752 Eh
Sum of electronic and thermal Free Energies -347.477905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1063 1.4713 -3.1857 3.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7654 -24.2602 -35.0159 -3.1766 0.3425 -0.7422

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