GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry4 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499728
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C24H19IrN4O2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1399.07839836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3130 2.4084 0.7162 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2060 -171.5116 -205.2392 -5.2557 11.6160 7.7215

JOB |

Energies

Energy Value Units
SCF Done: -1399.07839836 Eh
Zero-point correction 0.380200 Eh
Thermal correction to Energy 0.405901 Eh
Thermal correction to Enthalpy 0.406845 Eh
Thermal correction to Gibbs Free Energy 0.325298 Eh
Sum of electronic and zero-point Energies -1398.698198 Eh
Sum of electronic and thermal Energies -1398.672498 Eh
Sum of electronic and thermal Enthalpies -1398.671554 Eh
Sum of electronic and thermal Free Energies -1398.753101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3131 2.4084 0.7162 2.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2060 -171.5114 -205.2392 -5.2556 11.6159 7.7215

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