GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry4 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499744
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C27H22ClN6O6Ru
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: -2375.50689407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5586 -0.3379 0.9062 7.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2678 -231.3007 -199.2626 -38.4426 2.5297 -13.5775

JOB |

Energies

Energy Value Units
SCF Done: -2375.50689407 Eh
Zero-point correction 0.468125 Eh
Thermal correction to Energy 0.503135 Eh
Thermal correction to Enthalpy 0.504079 Eh
Thermal correction to Gibbs Free Energy 0.400266 Eh
Sum of electronic and zero-point Energies -2375.038769 Eh
Sum of electronic and thermal Energies -2375.003759 Eh
Sum of electronic and thermal Enthalpies -2375.002815 Eh
Sum of electronic and thermal Free Energies -2375.106629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5586 -0.3379 0.9062 7.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2677 -231.3008 -199.2626 -38.4427 2.5297 -13.5775

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