GENERAL INFO

Title: 16_TSI_hfip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120451
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C23H23F6IrNO3P
Calculation type: Geometry optimization TS
Method(s): B3LYP - 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: -2215.78037383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6956 -1.7221 2.1078 12.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6627 -201.0389 -220.5031 0.4951 24.0437 1.4575

JOB |

Energies

Energy Value Units
SCF Done: -2215.78037383 Eh
Zero-point correction 0.416849 Eh
Thermal correction to Energy 0.450171 Eh
Thermal correction to Enthalpy 0.451115 Eh
Thermal correction to Gibbs Free Energy 0.351423 Eh
Sum of electronic and zero-point Energies -2215.363525 Eh
Sum of electronic and thermal Energies -2215.330203 Eh
Sum of electronic and thermal Enthalpies -2215.329259 Eh
Sum of electronic and thermal Free Energies -2215.428951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6956 -1.7221 2.1078 12.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6627 -201.0389 -220.5031 0.4951 24.0437 1.4575

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