GENERAL INFO

Title: Ru
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68814
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C36H24N6Ru
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1808.95291526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3083 -0.8898 -0.1013 0.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8713 -182.6356 -153.6538 -0.5648 0.2246 0.7948

JOB |

Energies

Energy Value Units
SCF Done: -1808.95291526 Eh
Zero-point correction 0.523335 Eh
Thermal correction to Energy 0.553804 Eh
Thermal correction to Enthalpy 0.554748 Eh
Thermal correction to Gibbs Free Energy 0.462603 Eh
Sum of electronic and zero-point Energies -1808.429580 Eh
Sum of electronic and thermal Energies -1808.399112 Eh
Sum of electronic and thermal Enthalpies -1808.398168 Eh
Sum of electronic and thermal Free Energies -1808.490312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3083 -0.8898 -0.1013 0.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8713 -182.6356 -153.6538 -0.5648 0.2246 0.7948

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