GENERAL INFO

Title: /DCM/PhMeIm/IrHH2MePhImIMesPPh3 IrHH2MePhImIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451752
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C49H51IrN4P
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: -2562.88522622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7183 0.4395 -0.6443 3.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2935 -288.5393 -285.0385 -5.2223 12.4144 -1.2373

JOB |

Energies

Energy Value Units
SCF Done: -2562.88522622 Eh
Zero-point correction 0.870582 Eh
Thermal correction to Energy 0.924140 Eh
Thermal correction to Enthalpy 0.925084 Eh
Thermal correction to Gibbs Free Energy 0.779271 Eh
Sum of electronic and zero-point Energies -2562.014644 Eh
Sum of electronic and thermal Energies -2561.961087 Eh
Sum of electronic and thermal Enthalpies -2561.960142 Eh
Sum of electronic and thermal Free Energies -2562.105955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7183 0.4395 -0.6443 3.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2934 -288.5393 -285.0385 -5.2223 12.4144 -1.2372

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