GENERAL INFO

Title: /Figure S9/Optimization_frequencies TS2-2ac-dd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494534
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C29H23Cl2N3Ru
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2297.67211491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2597 -0.6382 -7.5162 12.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5932 -195.9085 -241.3489 16.3602 18.3524 4.4366

JOB |

Energies

Energy Value Units
SCF Done: -2297.67211491 Eh
Zero-point correction 0.455615 Eh
Thermal correction to Energy 0.482955 Eh
Thermal correction to Enthalpy 0.483899 Eh
Thermal correction to Gibbs Free Energy 0.396659 Eh
Sum of electronic and zero-point Energies -2297.216500 Eh
Sum of electronic and thermal Energies -2297.189160 Eh
Sum of electronic and thermal Enthalpies -2297.188216 Eh
Sum of electronic and thermal Free Energies -2297.275456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2597 -0.6382 -7.5162 12.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5931 -195.9085 -241.3489 16.3602 18.3524 4.4366

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