GENERAL INFO

Title: m3Ab
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67505
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: -347.186213126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8890 2.9398 -4.5590 5.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8515 -32.3215 -42.6278 1.5447 -0.5354 -0.5385

JOB |

Energies

Energy Value Units
SCF Done: -347.186213126 Eh
Zero-point correction 0.160061 Eh
Thermal correction to Energy 0.171583 Eh
Thermal correction to Enthalpy 0.172527 Eh
Thermal correction to Gibbs Free Energy 0.122123 Eh
Sum of electronic and zero-point Energies -347.026152 Eh
Sum of electronic and thermal Energies -347.014630 Eh
Sum of electronic and thermal Enthalpies -347.013686 Eh
Sum of electronic and thermal Free Energies -347.064090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8890 2.9398 -4.5590 5.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8515 -32.3215 -42.6278 1.5447 -0.5354 -0.5385

Report data Creative Commons License
This HTML file Creative Commons License