GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry1 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499713
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C32H27IrN4O2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1708.61205123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6876 -3.0158 1.3319 3.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8525 -221.4861 -254.0732 -2.1304 -2.2178 -0.3563

JOB |

Energies

Energy Value Units
SCF Done: -1708.61205123 Eh
Zero-point correction 0.518721 Eh
Thermal correction to Energy 0.551452 Eh
Thermal correction to Enthalpy 0.552396 Eh
Thermal correction to Gibbs Free Energy 0.455340 Eh
Sum of electronic and zero-point Energies -1708.093330 Eh
Sum of electronic and thermal Energies -1708.060600 Eh
Sum of electronic and thermal Enthalpies -1708.059655 Eh
Sum of electronic and thermal Free Energies -1708.156711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6876 -3.0159 1.3319 3.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8522 -221.4859 -254.0730 -2.1303 -2.2178 -0.3562

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