GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry2 beta-lactone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499736
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C36H32ClN6O6Ru
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2724.38170574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5933 6.0786 -5.3326 8.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3698 -231.5720 -266.3315 -26.2565 -3.8090 4.7114

JOB |

Energies

Energy Value Units
SCF Done: -2724.38170574 Eh
Zero-point correction 0.634110 Eh
Thermal correction to Energy 0.678076 Eh
Thermal correction to Enthalpy 0.679020 Eh
Thermal correction to Gibbs Free Energy 0.552875 Eh
Sum of electronic and zero-point Energies -2723.747596 Eh
Sum of electronic and thermal Energies -2723.703630 Eh
Sum of electronic and thermal Enthalpies -2723.702686 Eh
Sum of electronic and thermal Free Energies -2723.828831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5933 6.0786 -5.3326 8.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3700 -231.5720 -266.3315 -26.2565 -3.8090 4.7114

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