GENERAL INFO

Title: /THF_solvent/Clusters_THF Cluster-6_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C24H48O6
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: -1394.34265603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2997 7.5318 2.4793 10.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6732 71.8768 -174.5736 167.4060 23.1889 61.7799

JOB |

Energies

Energy Value Units
SCF Done: -1394.34265603 Eh
Zero-point correction 0.721306 Eh
Thermal correction to Energy 0.757321 Eh
Thermal correction to Enthalpy 0.758265 Eh
Thermal correction to Gibbs Free Energy 0.646837 Eh
Sum of electronic and zero-point Energies -1393.621350 Eh
Sum of electronic and thermal Energies -1393.585335 Eh
Sum of electronic and thermal Enthalpies -1393.584391 Eh
Sum of electronic and thermal Free Energies -1393.695819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2997 7.5318 2.4793 10.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6732 71.8768 -174.5736 167.4060 23.1889 61.7799

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