GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499732
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C35H30ClN6O6Ru
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: -2685.02058784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1331 6.7156 1.8002 10.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1031 -223.7101 -251.2306 8.7792 8.3381 -6.4965

JOB |

Energies

Energy Value Units
SCF Done: -2685.02058784 Eh
Zero-point correction 0.602120 Eh
Thermal correction to Energy 0.645029 Eh
Thermal correction to Enthalpy 0.645973 Eh
Thermal correction to Gibbs Free Energy 0.520738 Eh
Sum of electronic and zero-point Energies -2684.418468 Eh
Sum of electronic and thermal Energies -2684.375559 Eh
Sum of electronic and thermal Enthalpies -2684.374614 Eh
Sum of electronic and thermal Free Energies -2684.499850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1331 6.7156 1.8002 10.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1033 -223.7102 -251.2306 8.7792 8.3381 -6.4965

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