GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry3 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499725
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C34H29IrN4O3
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: -1861.19881606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 1.4430 1.7589 2.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8126 -234.4754 -262.3686 -3.3469 11.0194 1.6330

JOB |

Energies

Energy Value Units
SCF Done: -1861.19881606 Eh
Zero-point correction 0.562597 Eh
Thermal correction to Energy 0.596684 Eh
Thermal correction to Enthalpy 0.597628 Eh
Thermal correction to Gibbs Free Energy 0.493826 Eh
Sum of electronic and zero-point Energies -1860.636219 Eh
Sum of electronic and thermal Energies -1860.602132 Eh
Sum of electronic and thermal Enthalpies -1860.601188 Eh
Sum of electronic and thermal Free Energies -1860.704990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4148 1.4430 1.7590 2.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8126 -234.4752 -262.3686 -3.3469 11.0194 1.6329

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