GENERAL INFO

Title: RuIIIbpy3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312053
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: 3 2

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: -1579.25564214 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0068 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1206 -134.7319 -94.5430 -0.5049 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1579.25564214 Eh
Zero-point correction 0.492414 Eh
Thermal correction to Energy 0.520908 Eh
Thermal correction to Enthalpy 0.521852 Eh
Thermal correction to Gibbs Free Energy 0.432128 Eh
Sum of electronic and zero-point Energies -1578.763228 Eh
Sum of electronic and thermal Energies -1578.734735 Eh
Sum of electronic and thermal Enthalpies -1578.733790 Eh
Sum of electronic and thermal Free Energies -1578.823514 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0068 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1206 -134.7319 -94.5430 -0.5049 -0.0000 -0.0000

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