GENERAL INFO

Title: /DCM/PhCO2Me/IrH2PhCO2MeIMesPPh3_rotTS IrH2PhCO2MeIMesPPh3_rotTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451730
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: -2526.40437394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3402 -1.1654 2.2262 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0857 -263.3513 -269.4232 7.9839 13.8497 -5.1394

JOB |

Energies

Energy Value Units
SCF Done: -2526.40437394 Eh
Zero-point correction 0.835172 Eh
Thermal correction to Energy 0.887253 Eh
Thermal correction to Enthalpy 0.888197 Eh
Thermal correction to Gibbs Free Energy 0.745584 Eh
Sum of electronic and zero-point Energies -2525.569202 Eh
Sum of electronic and thermal Energies -2525.517121 Eh
Sum of electronic and thermal Enthalpies -2525.516177 Eh
Sum of electronic and thermal Free Energies -2525.658790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3402 -1.1653 2.2261 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0856 -263.3513 -269.4231 7.9839 13.8497 -5.1393

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