GENERAL INFO

Title: 15_[HH]_hfip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120450
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: -2215.78723482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5677 -1.7632 2.7537 11.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2511 -206.3186 -220.7306 -0.9405 24.0704 -1.0003

JOB |

Energies

Energy Value Units
SCF Done: -2215.78723482 Eh
Zero-point correction 0.423165 Eh
Thermal correction to Energy 0.456903 Eh
Thermal correction to Enthalpy 0.457848 Eh
Thermal correction to Gibbs Free Energy 0.356960 Eh
Sum of electronic and zero-point Energies -2215.364070 Eh
Sum of electronic and thermal Energies -2215.330331 Eh
Sum of electronic and thermal Enthalpies -2215.329387 Eh
Sum of electronic and thermal Free Energies -2215.430275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5677 -1.7632 2.7537 11.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2511 -206.3186 -220.7306 -0.9405 24.0705 -1.0003

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