GENERAL INFO

Title: Ru(bpy)3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215545
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: C30H24N6Ru
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -1579.46071324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5514 -151.1536 -126.8030 -0.0570 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1579.46071324 Eh
Zero-point correction 0.491146 Eh
Thermal correction to Energy 0.519567 Eh
Thermal correction to Enthalpy 0.520511 Eh
Thermal correction to Gibbs Free Energy 0.431793 Eh
Sum of electronic and zero-point Energies -1578.969568 Eh
Sum of electronic and thermal Energies -1578.941146 Eh
Sum of electronic and thermal Enthalpies -1578.940202 Eh
Sum of electronic and thermal Free Energies -1579.028921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5514 -151.1536 -126.8030 -0.0570 -0.0000 -0.0000

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