GENERAL INFO

Title: 17_[H]_hfip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120452
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C23H23F6IrNO3P
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: -2215.80133726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0436 -3.4178 5.8414 9.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4158 -201.9356 -218.8214 3.4453 17.6340 1.4669

JOB |

Energies

Energy Value Units
SCF Done: -2215.80133726 Eh
Zero-point correction 0.424326 Eh
Thermal correction to Energy 0.458115 Eh
Thermal correction to Enthalpy 0.459059 Eh
Thermal correction to Gibbs Free Energy 0.357516 Eh
Sum of electronic and zero-point Energies -2215.377011 Eh
Sum of electronic and thermal Energies -2215.343222 Eh
Sum of electronic and thermal Enthalpies -2215.342278 Eh
Sum of electronic and thermal Free Energies -2215.443821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0436 -3.4178 5.8414 9.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4158 -201.9357 -218.8214 3.4453 17.6340 1.4669

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