GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry2 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499735
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C36H32ClN6O6Ru
Calculation type: Geometry optimization TS
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: -2724.30059714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5657 5.7804 0.0509 9.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.4445 -219.1883 -270.9244 -8.1950 -19.5144 6.5538

JOB |

Energies

Energy Value Units
SCF Done: -2724.30059714 Eh
Zero-point correction 0.628234 Eh
Thermal correction to Energy 0.671884 Eh
Thermal correction to Enthalpy 0.672828 Eh
Thermal correction to Gibbs Free Energy 0.551035 Eh
Sum of electronic and zero-point Energies -2723.672363 Eh
Sum of electronic and thermal Energies -2723.628713 Eh
Sum of electronic and thermal Enthalpies -2723.627769 Eh
Sum of electronic and thermal Free Energies -2723.749562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5657 5.7804 0.0509 9.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.4444 -219.1883 -270.9244 -8.1950 -19.5144 6.5538

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