GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry2 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499721
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C33H29IrN4O2
Calculation type: Geometry optimization TS
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: -1747.90279698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0706 1.9504 3.0322 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8713 -238.2315 -246.5663 -14.4458 -3.7691 8.8864

JOB |

Energies

Energy Value Units
SCF Done: -1747.90279698 Eh
Zero-point correction 0.542756 Eh
Thermal correction to Energy 0.577741 Eh
Thermal correction to Enthalpy 0.578685 Eh
Thermal correction to Gibbs Free Energy 0.475554 Eh
Sum of electronic and zero-point Energies -1747.360041 Eh
Sum of electronic and thermal Energies -1747.325056 Eh
Sum of electronic and thermal Enthalpies -1747.324112 Eh
Sum of electronic and thermal Free Energies -1747.427243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0706 1.9504 3.0322 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8714 -238.2316 -246.5663 -14.4459 -3.7691 8.8864

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