GENERAL INFO

Title: /Figure S9/Single_points TS2-2ac-dd-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494544
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C29H23Cl2N3Ru
Calculation type: Single point Structure
Method(s): wB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2298.76389716 Eh
Zero-point correction 0.455182 Eh
Thermal correction to Energy 0.481569 Eh
Thermal correction to Enthalpy 0.482514 Eh
Thermal correction to Gibbs Free Energy 0.399920 Eh
Sum of electronic and zero-point Energies -2298.308715 Eh
Sum of electronic and thermal Energies -2298.282328 Eh
Sum of electronic and thermal Enthalpies -2298.281383 Eh
Sum of electronic and thermal Free Energies -2298.363977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4159 9.5193 -11.8015 18.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.2764 -183.6051 -242.3913 39.3063 -22.7904 8.5275

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