GENERAL INFO

Title: /THF_solvent 4b-ani_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C2F6Ag
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: -1 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: -822.204516291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.5986 -57.7729 -6.7654 61.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1383 -768.0649 -83.0571 -237.8807 -39.1360 -74.0871

JOB |

Energies

Energy Value Units
SCF Done: -822.204516291 Eh
Zero-point correction 0.025228 Eh
Thermal correction to Energy 0.035122 Eh
Thermal correction to Enthalpy 0.036066 Eh
Thermal correction to Gibbs Free Energy -0.013704 Eh
Sum of electronic and zero-point Energies -822.179288 Eh
Sum of electronic and thermal Energies -822.169394 Eh
Sum of electronic and thermal Enthalpies -822.168450 Eh
Sum of electronic and thermal Free Energies -822.218220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.5986 -57.7729 -6.7654 61.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1383 -768.0649 -83.0571 -237.8807 -39.1360 -74.0870

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