GENERAL INFO

Title: 19_TSII_hfip_OUT_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120454
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: -2600.73921357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1443 8.2192 7.0187 11.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7851 -258.5421 -267.9546 14.6930 -11.4867 10.8313

JOB |

Energies

Energy Value Units
SCF Done: -2600.73921357 Eh
Zero-point correction 0.561097 Eh
Thermal correction to Energy 0.603251 Eh
Thermal correction to Enthalpy 0.604195 Eh
Thermal correction to Gibbs Free Energy 0.484954 Eh
Sum of electronic and zero-point Energies -2600.178116 Eh
Sum of electronic and thermal Energies -2600.135963 Eh
Sum of electronic and thermal Enthalpies -2600.135019 Eh
Sum of electronic and thermal Free Energies -2600.254259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1443 8.2192 7.0187 11.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7850 -258.5420 -267.9545 14.6930 -11.4868 10.8314

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