GENERAL INFO

Title: /DCM/PhMeIm/IrH2MePhImIMesPPh3 IrH2MePhImIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451746
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: -2562.89773939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2135 -1.9058 3.1297 5.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7375 -289.6282 -291.4131 -3.7282 -8.8284 -2.9577

JOB |

Energies

Energy Value Units
SCF Done: -2562.89773939 Eh
Zero-point correction 0.872289 Eh
Thermal correction to Energy 0.926162 Eh
Thermal correction to Enthalpy 0.927107 Eh
Thermal correction to Gibbs Free Energy 0.778528 Eh
Sum of electronic and zero-point Energies -2562.025450 Eh
Sum of electronic and thermal Energies -2561.971577 Eh
Sum of electronic and thermal Enthalpies -2561.970633 Eh
Sum of electronic and thermal Free Energies -2562.119211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2135 -1.9058 3.1297 5.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7375 -289.6282 -291.4131 -3.7282 -8.8283 -2.9577

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