GENERAL INFO

Title: pm2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67492
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2H9O2
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: -231.869242683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8954 -0.0139 0.0022 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6182 -6.4457 -23.0068 -0.0032 0.0100 -0.7790

JOB |

Energies

Energy Value Units
SCF Done: -231.869242683 Eh
Zero-point correction 0.116080 Eh
Thermal correction to Energy 0.123228 Eh
Thermal correction to Enthalpy 0.124172 Eh
Thermal correction to Gibbs Free Energy 0.085475 Eh
Sum of electronic and zero-point Energies -231.753162 Eh
Sum of electronic and thermal Energies -231.746015 Eh
Sum of electronic and thermal Enthalpies -231.745071 Eh
Sum of electronic and thermal Free Energies -231.783768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8954 -0.0139 0.0022 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6182 -6.4457 -23.0068 -0.0032 0.0100 -0.7790

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