GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry1 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499714
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C32H27IrN4O2
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: -1708.59038077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9401 -3.6684 2.8180 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5165 -222.4363 -248.8946 -3.9791 5.5329 -8.9020

JOB |

Energies

Energy Value Units
SCF Done: -1708.59038077 Eh
Zero-point correction 0.514238 Eh
Thermal correction to Energy 0.546412 Eh
Thermal correction to Enthalpy 0.547356 Eh
Thermal correction to Gibbs Free Energy 0.452576 Eh
Sum of electronic and zero-point Energies -1708.076143 Eh
Sum of electronic and thermal Energies -1708.043969 Eh
Sum of electronic and thermal Enthalpies -1708.043025 Eh
Sum of electronic and thermal Free Energies -1708.137804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9401 -3.6684 2.8181 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5168 -222.4361 -248.8946 -3.9791 5.5329 -8.9021

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