GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry4 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499770
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C24H19IrN4O2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm
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: -1399.10870697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4946 -1.9966 3.0654 3.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3672 -176.2385 -193.1323 3.0374 1.8816 -7.1883

JOB |

Energies

Energy Value Units
SCF Done: -1399.10870697 Eh
Zero-point correction 0.376103 Eh
Thermal correction to Energy 0.403687 Eh
Thermal correction to Enthalpy 0.404632 Eh
Thermal correction to Gibbs Free Energy 0.318072 Eh
Sum of electronic and zero-point Energies -1398.732604 Eh
Sum of electronic and thermal Energies -1398.705020 Eh
Sum of electronic and thermal Enthalpies -1398.704075 Eh
Sum of electronic and thermal Free Energies -1398.790635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4946 -1.9966 3.0654 3.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3672 -176.2386 -193.1323 3.0376 1.8816 -7.1883

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