GENERAL INFO

Title: /DCM/PhCO2Me/IrH2PhCO2MeIMesPPh3_CHTS IrH2PhCO2MeIMesPPh3_CHTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451732
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C47H49IrN2O2P
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: -2526.38445985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7920 -1.2078 1.0558 2.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4692 -271.0882 -284.0328 1.4897 8.8120 2.6121

JOB |

Energies

Energy Value Units
SCF Done: -2526.38445985 Eh
Zero-point correction 0.831151 Eh
Thermal correction to Energy 0.883499 Eh
Thermal correction to Enthalpy 0.884443 Eh
Thermal correction to Gibbs Free Energy 0.741028 Eh
Sum of electronic and zero-point Energies -2525.553308 Eh
Sum of electronic and thermal Energies -2525.500961 Eh
Sum of electronic and thermal Enthalpies -2525.500017 Eh
Sum of electronic and thermal Free Energies -2525.643432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7921 -1.2078 1.0558 2.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4691 -271.0881 -284.0327 1.4897 8.8120 2.6121

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