GENERAL INFO

Title: Pd-ArF-I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199233
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C27H22Cl2F3INPPd
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

Full point group
Full point group C1 NOp 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: -2795.94585133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0009 -10.6415 -0.4961 18.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1527 -258.2909 -238.1182 -10.7245 -0.0832 3.2246

JOB |

Energies

Energy Value Units
SCF Done: -2795.94585133 Eh
Zero-point correction 0.432707 Eh
Thermal correction to Energy 0.467241 Eh
Thermal correction to Enthalpy 0.468185 Eh
Thermal correction to Gibbs Free Energy 0.363892 Eh
Sum of electronic and zero-point Energies -2795.513144 Eh
Sum of electronic and thermal Energies -2795.478610 Eh
Sum of electronic and thermal Enthalpies -2795.477666 Eh
Sum of electronic and thermal Free Energies -2795.581959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0009 -10.6415 -0.4961 18.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1527 -258.2909 -238.1182 -10.7245 -0.0832 3.2246

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