GENERAL INFO

Title: /Figure S9/Single_points TS2-2ac-dd-S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494545
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: -2298.76214032 Eh
Zero-point correction 0.454010 Eh
Thermal correction to Energy 0.479955 Eh
Thermal correction to Enthalpy 0.480899 Eh
Thermal correction to Gibbs Free Energy 0.399244 Eh
Sum of electronic and zero-point Energies -2298.308130 Eh
Sum of electronic and thermal Energies -2298.282185 Eh
Sum of electronic and thermal Enthalpies -2298.281241 Eh
Sum of electronic and thermal Free Energies -2298.362897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9578 -1.6023 12.0060 18.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9918 -180.5588 -242.8744 -25.1294 27.5912 -6.8526

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