GENERAL INFO

Title: /Entry3N with iridium catalyst Fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499783
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: -1841.31460521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5196 0.4353 -0.4361 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8532 -246.4677 -266.3866 -11.4624 8.5835 7.9333

JOB |

Energies

Energy Value Units
SCF Done: -1841.31460521 Eh
Zero-point correction 0.571065 Eh
Thermal correction to Energy 0.606986 Eh
Thermal correction to Enthalpy 0.607931 Eh
Thermal correction to Gibbs Free Energy 0.501805 Eh
Sum of electronic and zero-point Energies -1840.743540 Eh
Sum of electronic and thermal Energies -1840.707619 Eh
Sum of electronic and thermal Enthalpies -1840.706675 Eh
Sum of electronic and thermal Free Energies -1840.812800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5195 0.4353 -0.4361 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8528 -246.4676 -266.3864 -11.4622 8.5836 7.9333

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