GENERAL INFO

Title: /Untruncated catalyst models for entry 1 Untrcunated Ir-catalyzed entry 1 fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499767
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: -2789.49400082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 2.4831 0.7319 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.7308 -376.2590 -404.4635 -3.7777 -5.7943 6.7322

JOB |

Energies

Energy Value Units
SCF Done: -2789.49400082 Eh
Zero-point correction 0.946264 Eh
Thermal correction to Energy 1.007742 Eh
Thermal correction to Enthalpy 1.008686 Eh
Thermal correction to Gibbs Free Energy 0.839649 Eh
Sum of electronic and zero-point Energies -2788.547737 Eh
Sum of electronic and thermal Energies -2788.486259 Eh
Sum of electronic and thermal Enthalpies -2788.485315 Eh
Sum of electronic and thermal Free Energies -2788.654352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3870 2.4831 0.7319 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.7307 -376.2588 -404.4635 -3.7778 -5.7943 6.7321

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