GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry1 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499715
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C32H27IrN4O2
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: -1708.67553959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9935 -2.3076 1.5498 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0619 -225.2637 -239.4425 -15.2397 -12.2993 -5.1168

JOB |

Energies

Energy Value Units
SCF Done: -1708.67553959 Eh
Zero-point correction 0.520340 Eh
Thermal correction to Energy 0.552873 Eh
Thermal correction to Enthalpy 0.553817 Eh
Thermal correction to Gibbs Free Energy 0.455435 Eh
Sum of electronic and zero-point Energies -1708.155200 Eh
Sum of electronic and thermal Energies -1708.122667 Eh
Sum of electronic and thermal Enthalpies -1708.121722 Eh
Sum of electronic and thermal Free Energies -1708.220104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9934 -2.3076 1.5498 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0622 -225.2636 -239.4426 -15.2397 -12.2992 -5.1169

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