GENERAL INFO

Title: 82-Rh2-Ac4-CHCF3-CH4_Int-I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95494
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C11H17F3O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -1549.97883621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3125 1.1761 -1.0066 1.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9291 -145.4260 -180.7254 0.2874 1.8109 -1.8519

JOB |

Energies

Energy Value Units
SCF Done: -1549.97883621 Eh
Zero-point correction 0.286881 Eh
Thermal correction to Energy 0.318465 Eh
Thermal correction to Enthalpy 0.319409 Eh
Thermal correction to Gibbs Free Energy 0.220150 Eh
Sum of electronic and zero-point Energies -1549.691955 Eh
Sum of electronic and thermal Energies -1549.660371 Eh
Sum of electronic and thermal Enthalpies -1549.659427 Eh
Sum of electronic and thermal Free Energies -1549.758687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3125 1.1761 -1.0066 1.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9290 -145.4260 -180.7254 0.2874 1.8109 -1.8519

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