GENERAL INFO

Title: /Entry3N with iridium catalyst Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499777
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C34H30IrN5O2
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: -1841.30382035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5768 2.0065 -0.9459 2.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3326 -242.2190 -262.5668 -15.2458 9.7972 10.1245

JOB |

Energies

Energy Value Units
SCF Done: -1841.30382035 Eh
Zero-point correction 0.574284 Eh
Thermal correction to Energy 0.607551 Eh
Thermal correction to Enthalpy 0.608495 Eh
Thermal correction to Gibbs Free Energy 0.511766 Eh
Sum of electronic and zero-point Energies -1840.729536 Eh
Sum of electronic and thermal Energies -1840.696270 Eh
Sum of electronic and thermal Enthalpies -1840.695325 Eh
Sum of electronic and thermal Free Energies -1840.792055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5767 2.0065 -0.9459 2.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3325 -242.2189 -262.5667 -15.2458 9.7972 10.1246

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