GENERAL INFO

Title: /DCM/PhCO2Me/IrH2DCMPhCO2MeIMesPPh3 IrH2DCMPhCO2MeIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451724
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C48H51Cl2IrN2O2P
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: -3486.15531367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5853 -1.5129 0.6865 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5759 -306.7091 -280.9160 -8.4921 4.1006 10.3648

JOB |

Energies

Energy Value Units
SCF Done: -3486.15531367 Eh
Zero-point correction 0.866408 Eh
Thermal correction to Energy 0.924488 Eh
Thermal correction to Enthalpy 0.925432 Eh
Thermal correction to Gibbs Free Energy 0.769536 Eh
Sum of electronic and zero-point Energies -3485.288905 Eh
Sum of electronic and thermal Energies -3485.230826 Eh
Sum of electronic and thermal Enthalpies -3485.229882 Eh
Sum of electronic and thermal Free Energies -3485.385777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5852 -1.5130 0.6865 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5761 -306.7093 -280.9163 -8.4921 4.1002 10.3648

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