GENERAL INFO

Title: RuIIIbpy3_e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312055
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: C30H24N6Ru
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1579.37874701 Eh

Spin

S^2

S**2 before annihilation = 2.0170

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 9.7052 9.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2381 -160.5812 -141.0887 11.7653 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1579.37874701 Eh
Zero-point correction 0.488839 Eh
Thermal correction to Energy 0.517741 Eh
Thermal correction to Enthalpy 0.518685 Eh
Thermal correction to Gibbs Free Energy 0.428002 Eh
Sum of electronic and zero-point Energies -1578.889908 Eh
Sum of electronic and thermal Energies -1578.861006 Eh
Sum of electronic and thermal Enthalpies -1578.860062 Eh
Sum of electronic and thermal Free Energies -1578.950745 Eh

Spin

S^2

S**2 before annihilation = 2.0170

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 9.7052 9.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2381 -160.5812 -141.0887 11.7653 -0.0000 -0.0000

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