GENERAL INFO

Title: /Untruncated catalyst models for entry 1 Untruncated Ir-catalyzed entry 1 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499765
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C60H51IrN4O2
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: -2789.52278022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 2.7032 0.6957 3.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.3994 -369.5778 -402.2243 -11.1941 7.6993 3.1147

JOB |

Energies

Energy Value Units
SCF Done: -2789.52278022 Eh
Zero-point correction 0.952218 Eh
Thermal correction to Energy 1.011895 Eh
Thermal correction to Enthalpy 1.012839 Eh
Thermal correction to Gibbs Free Energy 0.847694 Eh
Sum of electronic and zero-point Energies -2788.570562 Eh
Sum of electronic and thermal Energies -2788.510885 Eh
Sum of electronic and thermal Enthalpies -2788.509941 Eh
Sum of electronic and thermal Free Energies -2788.675087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9456 2.7032 0.6957 3.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.3993 -369.5777 -402.2243 -11.1941 7.6994 3.1147

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