GENERAL INFO

Title: /DCM/PhMeIm/IrH2MePhImIMesPPh3_CHTS IrH2MePhImIMesPPh3_CHTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451750
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C49H51IrN4P
Calculation type: Geometry optimization TS
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: -2562.86135384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5319 -3.0096 -3.3959 4.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6280 -281.8592 -284.4936 7.8710 14.1917 13.0308

JOB |

Energies

Energy Value Units
SCF Done: -2562.86135384 Eh
Zero-point correction 0.868457 Eh
Thermal correction to Energy 0.921500 Eh
Thermal correction to Enthalpy 0.922444 Eh
Thermal correction to Gibbs Free Energy 0.779610 Eh
Sum of electronic and zero-point Energies -2561.992896 Eh
Sum of electronic and thermal Energies -2561.939854 Eh
Sum of electronic and thermal Enthalpies -2561.938910 Eh
Sum of electronic and thermal Free Energies -2562.081744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 -3.0096 -3.3959 4.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6283 -281.8595 -284.4936 7.8709 14.1916 13.0307

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