GENERAL INFO

Title: 24_TSII_hfip_OUT_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120459
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C31H31F6IrNO4P
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: -2600.73250082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 -7.3578 -6.8576 10.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3411 -257.9132 -257.1753 -17.7246 13.8619 15.9168

JOB |

Energies

Energy Value Units
SCF Done: -2600.73250082 Eh
Zero-point correction 0.560677 Eh
Thermal correction to Energy 0.602918 Eh
Thermal correction to Enthalpy 0.603862 Eh
Thermal correction to Gibbs Free Energy 0.483376 Eh
Sum of electronic and zero-point Energies -2600.171823 Eh
Sum of electronic and thermal Energies -2600.129583 Eh
Sum of electronic and thermal Enthalpies -2600.128639 Eh
Sum of electronic and thermal Free Energies -2600.249125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2625 -7.3579 -6.8576 10.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3412 -257.9133 -257.1753 -17.7246 13.8618 15.9167

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