GENERAL INFO

Title: /Entry3N with iridium catalyst TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499778
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C34H30IrN5O2
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: -1841.27621848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2232 1.9329 -1.6847 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2902 -247.7348 -262.2841 -12.0012 0.5012 10.8869

JOB |

Energies

Energy Value Units
SCF Done: -1841.27621848 Eh
Zero-point correction 0.568860 Eh
Thermal correction to Energy 0.602741 Eh
Thermal correction to Enthalpy 0.603685 Eh
Thermal correction to Gibbs Free Energy 0.505197 Eh
Sum of electronic and zero-point Energies -1840.707358 Eh
Sum of electronic and thermal Energies -1840.673477 Eh
Sum of electronic and thermal Enthalpies -1840.672533 Eh
Sum of electronic and thermal Free Energies -1840.771021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2232 1.9330 -1.6846 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2903 -247.7349 -262.2841 -12.0012 0.5012 10.8869

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