GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry2 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499734
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: -2724.33194339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1916 2.3666 -2.0904 7.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6219 -219.7255 -267.0535 -8.9831 -19.0964 6.4390

JOB |

Energies

Energy Value Units
SCF Done: -2724.33194339 Eh
Zero-point correction 0.633789 Eh
Thermal correction to Energy 0.677725 Eh
Thermal correction to Enthalpy 0.678669 Eh
Thermal correction to Gibbs Free Energy 0.554439 Eh
Sum of electronic and zero-point Energies -2723.698155 Eh
Sum of electronic and thermal Energies -2723.654219 Eh
Sum of electronic and thermal Enthalpies -2723.653275 Eh
Sum of electronic and thermal Free Energies -2723.777504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1916 2.3666 -2.0904 7.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.6219 -219.7254 -267.0535 -8.9831 -19.0964 6.4389

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