GENERAL INFO

Title: 14_[vac]_hfip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120449
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C23H21F6IrNO3P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP AsymmetricIE - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2214.60611000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1165 2.5226 3.6646 10.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5473 -206.0135 -214.0668 0.3859 19.7984 4.2978

JOB |

Energies

Energy Value Units
SCF Done: -2214.60611000 Eh
Zero-point correction 0.405492 Eh
Thermal correction to Energy 0.438597 Eh
Thermal correction to Enthalpy 0.439541 Eh
Thermal correction to Gibbs Free Energy 0.339424 Eh
Sum of electronic and zero-point Energies -2214.200618 Eh
Sum of electronic and thermal Energies -2214.167513 Eh
Sum of electronic and thermal Enthalpies -2214.166569 Eh
Sum of electronic and thermal Free Energies -2214.266686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1165 2.5226 3.6646 10.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5473 -206.0135 -214.0668 0.3859 19.7984 4.2978

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