GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry4 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499745
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C27H22ClN6O6Ru
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: -2375.46252071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4114 -1.8749 0.1912 9.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1258 -228.7439 -203.6863 -29.2626 0.8360 -14.4916

JOB |

Energies

Energy Value Units
SCF Done: -2375.46252071 Eh
Zero-point correction 0.464485 Eh
Thermal correction to Energy 0.498802 Eh
Thermal correction to Enthalpy 0.499746 Eh
Thermal correction to Gibbs Free Energy 0.396890 Eh
Sum of electronic and zero-point Energies -2374.998035 Eh
Sum of electronic and thermal Energies -2374.963719 Eh
Sum of electronic and thermal Enthalpies -2374.962775 Eh
Sum of electronic and thermal Free Energies -2375.065631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4114 -1.8749 0.1912 9.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1258 -228.7439 -203.6862 -29.2627 0.8360 -14.4917

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