GENERAL INFO

Title: /pKa THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C4H8O
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -232.399543801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -1.8949 1.2948 2.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4859 -41.2748 -31.9832 -4.9966 3.4193 4.1098

JOB |

Energies

Energy Value Units
SCF Done: -232.399543801 Eh
Zero-point correction 0.118157 Eh
Thermal correction to Energy 0.122916 Eh
Thermal correction to Enthalpy 0.123860 Eh
Thermal correction to Gibbs Free Energy 0.090309 Eh
Sum of electronic and zero-point Energies -232.281387 Eh
Sum of electronic and thermal Energies -232.276628 Eh
Sum of electronic and thermal Enthalpies -232.275683 Eh
Sum of electronic and thermal Free Energies -232.309235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -1.8949 1.2948 2.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4859 -41.2748 -31.9832 -4.9966 3.4193 4.1098

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