GENERAL INFO

Title: pm2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67491
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: -231.869076975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0199 -0.0037 0.6927 0.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3487 -10.4631 -22.9194 4.2313 0.1160 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -231.869076975 Eh
Zero-point correction 0.116608 Eh
Thermal correction to Energy 0.123590 Eh
Thermal correction to Enthalpy 0.124534 Eh
Thermal correction to Gibbs Free Energy 0.086205 Eh
Sum of electronic and zero-point Energies -231.752469 Eh
Sum of electronic and thermal Energies -231.745487 Eh
Sum of electronic and thermal Enthalpies -231.744542 Eh
Sum of electronic and thermal Free Energies -231.782872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0199 -0.0037 0.6927 0.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3487 -10.4631 -22.9194 4.2313 0.1160 0.0073

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