GENERAL INFO

Title: /THF_solvent/Clusters_THF Cluster-2_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C8H16O2
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: -464.765044999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4082 3.6689 1.0306 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1871 54.8053 -54.0501 48.8659 12.6393 27.7541

JOB |

Energies

Energy Value Units
SCF Done: -464.765044999 Eh
Zero-point correction 0.237586 Eh
Thermal correction to Energy 0.247910 Eh
Thermal correction to Enthalpy 0.248854 Eh
Thermal correction to Gibbs Free Energy 0.194898 Eh
Sum of electronic and zero-point Energies -464.527459 Eh
Sum of electronic and thermal Energies -464.517135 Eh
Sum of electronic and thermal Enthalpies -464.516191 Eh
Sum of electronic and thermal Free Energies -464.570147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4082 3.6688 1.0306 4.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1871 54.8052 -54.0501 48.8659 12.6393 27.7540

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