GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry2 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499720
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C33H29IrN4O2
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: -1747.97232520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1544 -2.1364 1.8338 3.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3415 -236.8494 -245.5557 -17.4668 -9.4640 -9.1006

JOB |

Energies

Energy Value Units
SCF Done: -1747.97232520 Eh
Zero-point correction 0.547649 Eh
Thermal correction to Energy 0.581864 Eh
Thermal correction to Enthalpy 0.582808 Eh
Thermal correction to Gibbs Free Energy 0.482050 Eh
Sum of electronic and zero-point Energies -1747.424676 Eh
Sum of electronic and thermal Energies -1747.390461 Eh
Sum of electronic and thermal Enthalpies -1747.389517 Eh
Sum of electronic and thermal Free Energies -1747.490275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1544 -2.1364 1.8338 3.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3414 -236.8494 -245.5557 -17.4668 -9.4640 -9.1006

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