GENERAL INFO

Title: /CHCl3/ActiveCatalyst/IrH2CHCl3H2IMesPPh3 IrH2CHCl3H2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451831
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C40H44Cl3IrN2P
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3486.71066277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8875 0.7759 -1.3352 1.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3200 -252.8834 -277.5153 -0.7682 15.4740 -1.6407

JOB |

Energies

Energy Value Units
SCF Done: -3486.71066277 Eh
Zero-point correction 0.728546 Eh
Thermal correction to Energy 0.778561 Eh
Thermal correction to Enthalpy 0.779505 Eh
Thermal correction to Gibbs Free Energy 0.641220 Eh
Sum of electronic and zero-point Energies -3485.982117 Eh
Sum of electronic and thermal Energies -3485.932102 Eh
Sum of electronic and thermal Enthalpies -3485.931158 Eh
Sum of electronic and thermal Free Energies -3486.069443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8875 0.7759 -1.3351 1.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3200 -252.8833 -277.5153 -0.7683 15.4740 -1.6406

Report data Creative Commons License
This HTML file Creative Commons License