GENERAL INFO

Title: RuIIbpy3_e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312052
Program: Gaussian 16 ES64L-G16RevA.03
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: 1 2

Full point group
Full point group C1 NOp 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: -1579.56170257 Eh

Spin

S^2

S**2 before annihilation = 0.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 10.5612 -0.0000 10.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3156 -176.5377 -177.6378 0.0006 -11.9949 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1579.56170257 Eh
Zero-point correction 0.487532 Eh
Thermal correction to Energy 0.516343 Eh
Thermal correction to Enthalpy 0.517287 Eh
Thermal correction to Gibbs Free Energy 0.426819 Eh
Sum of electronic and zero-point Energies -1579.074170 Eh
Sum of electronic and thermal Energies -1579.045360 Eh
Sum of electronic and thermal Enthalpies -1579.044416 Eh
Sum of electronic and thermal Free Energies -1579.134884 Eh

Spin

S^2

S**2 before annihilation = 0.7715

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 10.5612 -0.0000 10.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3156 -176.5377 -177.6378 0.0006 -11.9949 -0.0002

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