GENERAL INFO

Title: RuIIbpy3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312054
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: C30H24N6Ru
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

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: -1579.46354227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7778 -151.1156 -126.9560 -0.0229 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1579.46354227 Eh
Zero-point correction 0.491092 Eh
Thermal correction to Energy 0.519539 Eh
Thermal correction to Enthalpy 0.520483 Eh
Thermal correction to Gibbs Free Energy 0.431608 Eh
Sum of electronic and zero-point Energies -1578.972450 Eh
Sum of electronic and thermal Energies -1578.944003 Eh
Sum of electronic and thermal Enthalpies -1578.943059 Eh
Sum of electronic and thermal Free Energies -1579.031934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7778 -151.1156 -126.9560 -0.0229 -0.0000 -0.0000

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