GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry4 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499771
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C24H19IrN4O2
Calculation type: Geometry optimization TS
Method(s):
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: -1399.08006986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3706 -2.1128 3.8950 5.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6618 -176.5568 -196.4008 3.7405 -6.0564 -6.1455

JOB |

Energies

Energy Value Units
SCF Done: -1399.08006986 Eh
Zero-point correction 0.378583 Eh
Thermal correction to Energy 0.403719 Eh
Thermal correction to Enthalpy 0.404663 Eh
Thermal correction to Gibbs Free Energy 0.325246 Eh
Sum of electronic and zero-point Energies -1398.701487 Eh
Sum of electronic and thermal Energies -1398.676351 Eh
Sum of electronic and thermal Enthalpies -1398.675407 Eh
Sum of electronic and thermal Free Energies -1398.754824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3707 -2.1128 3.8950 5.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6617 -176.5568 -196.4007 3.7405 -6.0564 -6.1455

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