GENERAL INFO

Title: /THF_solvent/Clusters_THF Cluster-3_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C12H24O3
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: -697.158312519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4738 6.0882 -0.1937 6.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2561 109.2334 -88.4531 56.9144 4.3845 12.2212

JOB |

Energies

Energy Value Units
SCF Done: -697.158312519 Eh
Zero-point correction 0.358944 Eh
Thermal correction to Energy 0.376974 Eh
Thermal correction to Enthalpy 0.377918 Eh
Thermal correction to Gibbs Free Energy 0.307061 Eh
Sum of electronic and zero-point Energies -696.799369 Eh
Sum of electronic and thermal Energies -696.781339 Eh
Sum of electronic and thermal Enthalpies -696.780394 Eh
Sum of electronic and thermal Free Energies -696.851252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4738 6.0882 -0.1937 6.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2561 109.2334 -88.4531 56.9143 4.3845 12.2212

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