GENERAL INFO

Title: /THF_solvent/Clusters_THF Cluster-8_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C36H72O9
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: -2091.52314217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9049 10.3711 -0.4510 10.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1809 82.1469 -275.7440 52.8758 -16.9752 12.8266

JOB |

Energies

Energy Value Units
SCF Done: -2091.52314217 Eh
Zero-point correction 1.083572 Eh
Thermal correction to Energy 1.138721 Eh
Thermal correction to Enthalpy 1.139665 Eh
Thermal correction to Gibbs Free Energy 0.983022 Eh
Sum of electronic and zero-point Energies -2090.439570 Eh
Sum of electronic and thermal Energies -2090.384421 Eh
Sum of electronic and thermal Enthalpies -2090.383477 Eh
Sum of electronic and thermal Free Energies -2090.540120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9049 10.3711 -0.4510 10.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1809 82.1468 -275.7440 52.8757 -16.9752 12.8265

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