GENERAL INFO

Title: /DCM/PhPm/IrH2DCMPhPmIMesPPh3 IrH2DCMPhPmIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451812
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C50H51Cl2IrN4P
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: -3521.40871029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7813 -2.4444 -0.3310 2.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.3128 -315.6504 -325.8167 -7.7571 -0.8640 6.2910

JOB |

Energies

Energy Value Units
SCF Done: -3521.40871029 Eh
Zero-point correction 0.881444 Eh
Thermal correction to Energy 0.939114 Eh
Thermal correction to Enthalpy 0.940058 Eh
Thermal correction to Gibbs Free Energy 0.786702 Eh
Sum of electronic and zero-point Energies -3520.527266 Eh
Sum of electronic and thermal Energies -3520.469596 Eh
Sum of electronic and thermal Enthalpies -3520.468652 Eh
Sum of electronic and thermal Free Energies -3520.622008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7813 -2.4444 -0.3311 2.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.3130 -315.6505 -325.8169 -7.7570 -0.8640 6.2911

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