GENERAL INFO

Title: /Untruncated catalyst models for entry 1 Untruncated Ir-catalyzed entry 1 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499766
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C60H51IrN4O2
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: -2789.45381474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6139 3.1815 2.8212 4.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.1535 -375.5560 -392.5248 -12.8990 -10.5595 5.0212

JOB |

Energies

Energy Value Units
SCF Done: -2789.45381474 Eh
Zero-point correction 0.947454 Eh
Thermal correction to Energy 1.007795 Eh
Thermal correction to Enthalpy 1.008739 Eh
Thermal correction to Gibbs Free Energy 0.842619 Eh
Sum of electronic and zero-point Energies -2788.506361 Eh
Sum of electronic and thermal Energies -2788.446020 Eh
Sum of electronic and thermal Enthalpies -2788.445075 Eh
Sum of electronic and thermal Free Energies -2788.611196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6139 3.1815 2.8212 4.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.1536 -375.5560 -392.5248 -12.8990 -10.5595 5.0212

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