GENERAL INFO

Title: 21_TSII_OUT_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120456
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C28H29IrNO3P
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: -1810.90452291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7810 9.5823 1.1947 10.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5469 -201.5013 -232.1715 2.4178 6.4050 16.4698

JOB |

Energies

Energy Value Units
SCF Done: -1810.90452291 Eh
Zero-point correction 0.497004 Eh
Thermal correction to Energy 0.528801 Eh
Thermal correction to Enthalpy 0.529745 Eh
Thermal correction to Gibbs Free Energy 0.433718 Eh
Sum of electronic and zero-point Energies -1810.407519 Eh
Sum of electronic and thermal Energies -1810.375722 Eh
Sum of electronic and thermal Enthalpies -1810.374778 Eh
Sum of electronic and thermal Free Energies -1810.470805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7810 9.5823 1.1948 10.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5468 -201.5013 -232.1715 2.4178 6.4050 16.4698

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