GENERAL INFO

Title: /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry4 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499769
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C24H19IrN4O2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1399.14502150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7482 -1.8158 0.6256 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0768 -176.1522 -195.6735 -3.2598 -9.8751 -6.3518

JOB |

Energies

Energy Value Units
SCF Done: -1399.14502150 Eh
Zero-point correction 0.382960 Eh
Thermal correction to Energy 0.408434 Eh
Thermal correction to Enthalpy 0.409378 Eh
Thermal correction to Gibbs Free Energy 0.325605 Eh
Sum of electronic and zero-point Energies -1398.762061 Eh
Sum of electronic and thermal Energies -1398.736587 Eh
Sum of electronic and thermal Enthalpies -1398.735643 Eh
Sum of electronic and thermal Free Energies -1398.819416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7482 -1.8158 0.6256 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0769 -176.1521 -195.6735 -3.2597 -9.8751 -6.3518

Report data Creative Commons License
This HTML file Creative Commons License