GENERAL INFO

Title: /Figure 5b/Single_points TS1-2ab-dd-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494508
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: -2298.78580925 Eh
Zero-point correction 0.455471 Eh
Thermal correction to Energy 0.481703 Eh
Thermal correction to Enthalpy 0.482647 Eh
Thermal correction to Gibbs Free Energy 0.400746 Eh
Sum of electronic and zero-point Energies -2298.330338 Eh
Sum of electronic and thermal Energies -2298.304106 Eh
Sum of electronic and thermal Enthalpies -2298.303162 Eh
Sum of electronic and thermal Free Energies -2298.385063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5245 -5.8216 16.6867 20.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2547 -185.8393 -248.9866 -12.9889 43.4418 14.3952

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