GENERAL INFO

Title: pm3Aa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67490
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3H13O3
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: 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: -347.616006983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 0.6922 0.2159 1.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3384 -23.9730 -31.8537 -1.2965 -1.1141 -4.1943

JOB |

Energies

Energy Value Units
SCF Done: -347.616006983 Eh
Zero-point correction 0.172505 Eh
Thermal correction to Energy 0.183425 Eh
Thermal correction to Enthalpy 0.184369 Eh
Thermal correction to Gibbs Free Energy 0.135975 Eh
Sum of electronic and zero-point Energies -347.443502 Eh
Sum of electronic and thermal Energies -347.432582 Eh
Sum of electronic and thermal Enthalpies -347.431638 Eh
Sum of electronic and thermal Free Energies -347.480032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 0.6922 0.2159 1.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3384 -23.9730 -31.8537 -1.2965 -1.1141 -4.1943

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