GENERAL INFO

Title: /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499730
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C35H30ClN6O6Ru
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: -2685.00468574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3935 2.2095 0.3250 9.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1561 -227.9047 -261.9853 22.6512 -12.7497 15.2627

JOB |

Energies

Energy Value Units
SCF Done: -2685.00468574 Eh
Zero-point correction 0.601249 Eh
Thermal correction to Energy 0.642963 Eh
Thermal correction to Enthalpy 0.643907 Eh
Thermal correction to Gibbs Free Energy 0.527050 Eh
Sum of electronic and zero-point Energies -2684.403437 Eh
Sum of electronic and thermal Energies -2684.361723 Eh
Sum of electronic and thermal Enthalpies -2684.360779 Eh
Sum of electronic and thermal Free Energies -2684.477636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3934 2.2094 0.3250 9.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.1561 -227.9045 -261.9853 22.6513 -12.7498 15.2627

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