GENERAL INFO

Title: /THF_solvent/Clusters_THF Cluster-4_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C16H32O4
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -929.550840310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1536 2.3678 0.1795 3.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5503 -52.3134 -118.4443 43.8767 2.1334 17.9099

JOB |

Energies

Energy Value Units
SCF Done: -929.550840310 Eh
Zero-point correction 0.479387 Eh
Thermal correction to Energy 0.503861 Eh
Thermal correction to Enthalpy 0.504805 Eh
Thermal correction to Gibbs Free Energy 0.418865 Eh
Sum of electronic and zero-point Energies -929.071453 Eh
Sum of electronic and thermal Energies -929.046979 Eh
Sum of electronic and thermal Enthalpies -929.046035 Eh
Sum of electronic and thermal Free Energies -929.131975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1536 2.3678 0.1795 3.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5503 -52.3134 -118.4443 43.8767 2.1334 17.9098

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