GENERAL INFO

Title: 23_TSII_IN_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120458
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: -1810.90426731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9227 4.3973 0.6439 8.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4047 -197.5445 -233.7615 1.6115 9.3392 13.6540

JOB |

Energies

Energy Value Units
SCF Done: -1810.90426731 Eh
Zero-point correction 0.497672 Eh
Thermal correction to Energy 0.529390 Eh
Thermal correction to Enthalpy 0.530334 Eh
Thermal correction to Gibbs Free Energy 0.434876 Eh
Sum of electronic and zero-point Energies -1810.406595 Eh
Sum of electronic and thermal Energies -1810.374877 Eh
Sum of electronic and thermal Enthalpies -1810.373933 Eh
Sum of electronic and thermal Free Energies -1810.469391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9227 4.3973 0.6439 8.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4047 -197.5445 -233.7614 1.6115 9.3392 13.6540

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