GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry2 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499738
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: -2724.31810667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8192 8.6872 -2.8104 10.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.1091 -234.0952 -257.4558 -19.5630 11.6212 9.8454

JOB |

Energies

Energy Value Units
SCF Done: -2724.31810667 Eh
Zero-point correction 0.629637 Eh
Thermal correction to Energy 0.674121 Eh
Thermal correction to Enthalpy 0.675065 Eh
Thermal correction to Gibbs Free Energy 0.547881 Eh
Sum of electronic and zero-point Energies -2723.688469 Eh
Sum of electronic and thermal Energies -2723.643986 Eh
Sum of electronic and thermal Enthalpies -2723.643041 Eh
Sum of electronic and thermal Free Energies -2723.770226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8192 8.6874 -2.8103 10.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.1090 -234.0953 -257.4557 -19.5627 11.6214 9.8454

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