GENERAL INFO

Title: /Entry3N with iridium catalyst lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499779
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: -1841.34909856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9367 0.7408 -0.4134 1.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4112 -244.6960 -251.7165 12.1733 -10.0285 -2.7013

JOB |

Energies

Energy Value Units
SCF Done: -1841.34909856 Eh
Zero-point correction 0.574624 Eh
Thermal correction to Energy 0.608105 Eh
Thermal correction to Enthalpy 0.609049 Eh
Thermal correction to Gibbs Free Energy 0.508810 Eh
Sum of electronic and zero-point Energies -1840.774475 Eh
Sum of electronic and thermal Energies -1840.740993 Eh
Sum of electronic and thermal Enthalpies -1840.740049 Eh
Sum of electronic and thermal Free Energies -1840.840288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9367 0.7406 -0.4134 1.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4113 -244.6961 -251.7166 12.1732 -10.0286 -2.7014

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