GENERAL INFO

Title: /Entry3N with iridium catalyst TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499782
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: -1841.31394155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3302 -0.4775 -0.4637 2.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6159 -249.3934 -265.9842 -9.4136 -4.8085 -10.1255

JOB |

Energies

Energy Value Units
SCF Done: -1841.31394155 Eh
Zero-point correction 0.571420 Eh
Thermal correction to Energy 0.606234 Eh
Thermal correction to Enthalpy 0.607178 Eh
Thermal correction to Gibbs Free Energy 0.504103 Eh
Sum of electronic and zero-point Energies -1840.742522 Eh
Sum of electronic and thermal Energies -1840.707708 Eh
Sum of electronic and thermal Enthalpies -1840.706763 Eh
Sum of electronic and thermal Free Energies -1840.809839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3302 -0.4774 -0.4637 2.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6158 -249.3932 -265.9842 -9.4136 -4.8085 -10.1255

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