GENERAL INFO

Title: /Untruncated catalyst models for entry 1 Untruncated Ir-catalyzed entry 1 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499763
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C60H51IrN4O2
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

JOB |

Energies

Energy Value Units
SCF Done: -2789.45964260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 -2.7256 1.9784 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.9771 -367.3575 -404.2118 -3.9764 -5.1587 -2.3840

JOB |

Energies

Energy Value Units
SCF Done: -2789.45964260 Eh
Zero-point correction 0.950411 Eh
Thermal correction to Energy 1.009447 Eh
Thermal correction to Enthalpy 1.010391 Eh
Thermal correction to Gibbs Free Energy 0.849026 Eh
Sum of electronic and zero-point Energies -2788.509232 Eh
Sum of electronic and thermal Energies -2788.450196 Eh
Sum of electronic and thermal Enthalpies -2788.449252 Eh
Sum of electronic and thermal Free Energies -2788.610617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 -2.7257 1.9784 3.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.9768 -367.3574 -404.2117 -3.9765 -5.1589 -2.3840

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