GENERAL INFO

Title: 12_TSII_OUT_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120447
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: -1810.90943386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9583 8.6679 -6.7509 11.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1163 -202.3201 -235.2422 -0.9538 -8.2059 -8.5195

JOB |

Energies

Energy Value Units
SCF Done: -1810.90943386 Eh
Zero-point correction 0.497120 Eh
Thermal correction to Energy 0.528782 Eh
Thermal correction to Enthalpy 0.529726 Eh
Thermal correction to Gibbs Free Energy 0.435295 Eh
Sum of electronic and zero-point Energies -1810.412314 Eh
Sum of electronic and thermal Energies -1810.380652 Eh
Sum of electronic and thermal Enthalpies -1810.379708 Eh
Sum of electronic and thermal Free Energies -1810.474139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9583 8.6679 -6.7509 11.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1163 -202.3201 -235.2422 -0.9538 -8.2059 -8.5195

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