GENERAL INFO

Title: 22_TSII_IN_R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120457
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: -1810.90689032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0829 6.6669 -5.1044 8.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0990 -198.7089 -237.0976 3.1205 0.2017 -14.9084

JOB |

Energies

Energy Value Units
SCF Done: -1810.90689032 Eh
Zero-point correction 0.497384 Eh
Thermal correction to Energy 0.529067 Eh
Thermal correction to Enthalpy 0.530012 Eh
Thermal correction to Gibbs Free Energy 0.434901 Eh
Sum of electronic and zero-point Energies -1810.409506 Eh
Sum of electronic and thermal Energies -1810.377823 Eh
Sum of electronic and thermal Enthalpies -1810.376879 Eh
Sum of electronic and thermal Free Energies -1810.471990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0829 6.6669 -5.1044 8.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0990 -198.7088 -237.0977 3.1204 0.2017 -14.9084

Report data Creative Commons License
This HTML file Creative Commons License