GENERAL INFO

Title: /Extra_Calculations/Alcohol_AcidityAnalysis/Ep_Alkoxide Ep_Alkoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8278
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 3 H 5 O 2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -267.774330709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4529 -44.2285 -19.5693 48.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7270 -441.1376 -115.5242 -50.6840 -17.0515 -178.2599

JOB |

Energies

Energy Value Units
SCF Done: -267.774330709 Eh
Zero-point correction 0.075462 Eh
Thermal correction to Energy 0.080355 Eh
Thermal correction to Enthalpy 0.081299 Eh
Thermal correction to Gibbs Free Energy 0.047615 Eh
Sum of electronic and zero-point Energies -267.698869 Eh
Sum of electronic and thermal Energies -267.693976 Eh
Sum of electronic and thermal Enthalpies -267.693032 Eh
Sum of electronic and thermal Free Energies -267.726716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4529 -44.2285 -19.5693 48.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7270 -441.1376 -115.5241 -50.6840 -17.0515 -178.2599

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