GENERAL INFO

Title: Ru-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68813
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C36H24N6Ru
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1808.86728397 Eh

Spin

S^2

S**2 before annihilation = 2.0183

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2773 -2.5374 -5.0251 9.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4920 -189.9016 -153.6210 -6.2399 15.0459 -8.4439

JOB |

Energies

Energy Value Units
SCF Done: -1808.86728397 Eh
Zero-point correction 0.519566 Eh
Thermal correction to Energy 0.550699 Eh
Thermal correction to Enthalpy 0.551643 Eh
Thermal correction to Gibbs Free Energy 0.456817 Eh
Sum of electronic and zero-point Energies -1808.347718 Eh
Sum of electronic and thermal Energies -1808.316585 Eh
Sum of electronic and thermal Enthalpies -1808.315641 Eh
Sum of electronic and thermal Free Energies -1808.410467 Eh

Spin

S^2

S**2 before annihilation = 2.0183

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2773 -2.5374 -5.0251 9.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4920 -189.9016 -153.6211 -6.2399 15.0459 -8.4439

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