GENERAL INFO

Title: /Extra_Calculations/Alcohol_AcidityAnalysis/Hydroxide Hydroxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8279
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: H 1 O 1
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: -75.8498961213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 -3.6374 0.0000 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9409 -9.1699 -8.1012 -0.2218 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -75.8498961213 Eh
Zero-point correction 0.008416 Eh
Thermal correction to Energy 0.010777 Eh
Thermal correction to Enthalpy 0.011721 Eh
Thermal correction to Gibbs Free Energy -0.007840 Eh
Sum of electronic and zero-point Energies -75.841480 Eh
Sum of electronic and thermal Energies -75.839120 Eh
Sum of electronic and thermal Enthalpies -75.838175 Eh
Sum of electronic and thermal Free Energies -75.857736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4955 -3.6374 0.0000 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9409 -9.1699 -8.1012 -0.2218 0.0000 0.0000

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