GENERAL INFO

Title: 26_TSII_hfip_IN_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120461
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: -2600.73313420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6901 -6.7514 -1.4276 8.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6013 -237.5419 -278.1439 6.2593 25.8552 6.1618

JOB |

Energies

Energy Value Units
SCF Done: -2600.73313420 Eh
Zero-point correction 0.562019 Eh
Thermal correction to Energy 0.604085 Eh
Thermal correction to Enthalpy 0.605029 Eh
Thermal correction to Gibbs Free Energy 0.485640 Eh
Sum of electronic and zero-point Energies -2600.171115 Eh
Sum of electronic and thermal Energies -2600.129049 Eh
Sum of electronic and thermal Enthalpies -2600.128105 Eh
Sum of electronic and thermal Free Energies -2600.247494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6901 -6.7514 -1.4276 8.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6013 -237.5420 -278.1439 6.2593 25.8552 6.1618

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