GENERAL INFO

Title: /Untruncated catalyst models for entry 1 Untruncated Ir-catalyzed entry 1 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499764
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: -2789.43660496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0321 -3.3685 3.5289 4.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6558 -372.2436 -395.4439 -5.3332 0.0197 -5.6484

JOB |

Energies

Energy Value Units
SCF Done: -2789.43660496 Eh
Zero-point correction 0.945624 Eh
Thermal correction to Energy 1.005235 Eh
Thermal correction to Enthalpy 1.006179 Eh
Thermal correction to Gibbs Free Energy 0.841014 Eh
Sum of electronic and zero-point Energies -2788.490981 Eh
Sum of electronic and thermal Energies -2788.431370 Eh
Sum of electronic and thermal Enthalpies -2788.430426 Eh
Sum of electronic and thermal Free Energies -2788.595591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0321 -3.3685 3.5289 4.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6559 -372.2436 -395.4439 -5.3331 0.0196 -5.6483

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