GENERAL INFO

Title: /DCM/PhPz/IrHH2PhPzIMesPPh3 IrHH2PhPzIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451794
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C48H49IrN4P
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: -2523.54424210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9540 -0.1765 -1.5036 1.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6824 -271.1531 -283.5005 -4.4373 2.9230 -16.3330

JOB |

Energies

Energy Value Units
SCF Done: -2523.54424210 Eh
Zero-point correction 0.842489 Eh
Thermal correction to Energy 0.894079 Eh
Thermal correction to Enthalpy 0.895024 Eh
Thermal correction to Gibbs Free Energy 0.755027 Eh
Sum of electronic and zero-point Energies -2522.701753 Eh
Sum of electronic and thermal Energies -2522.650163 Eh
Sum of electronic and thermal Enthalpies -2522.649218 Eh
Sum of electronic and thermal Free Energies -2522.789215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9540 -0.1765 -1.5036 1.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6824 -271.1530 -283.5005 -4.4373 2.9230 -16.3330

Report data Creative Commons License
This HTML file Creative Commons License