GENERAL INFO

Title: /Figure S9/Single_points TS1-2ac-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494543
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: -2298.77612023 Eh
Zero-point correction 0.455282 Eh
Thermal correction to Energy 0.481506 Eh
Thermal correction to Enthalpy 0.482450 Eh
Thermal correction to Gibbs Free Energy 0.400683 Eh
Sum of electronic and zero-point Energies -2298.320838 Eh
Sum of electronic and thermal Energies -2298.294614 Eh
Sum of electronic and thermal Enthalpies -2298.293670 Eh
Sum of electronic and thermal Free Energies -2298.375437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4035 -4.4909 -4.9759 14.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.2812 -164.8687 -252.7939 30.8643 -9.9596 5.6775

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