GENERAL INFO

Title: /ru ru_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216750
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3N3O13Ru
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 6

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -6276.81068247 Eh

Spin

S^2

S**2 before annihilation = 8.8333

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7643 -0.2441 -7.4130 12.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0184 -262.3923 -273.0517 -0.8201 -5.8810 -1.0461

JOB |

Energies

Energy Value Units
SCF Done: -6276.81068247 Eh
Zero-point correction 0.504101 Eh
Thermal correction to Energy 0.549133 Eh
Thermal correction to Enthalpy 0.550077 Eh
Thermal correction to Gibbs Free Energy 0.422466 Eh
Sum of electronic and zero-point Energies -6276.306581 Eh
Sum of electronic and thermal Energies -6276.261549 Eh
Sum of electronic and thermal Enthalpies -6276.260605 Eh
Sum of electronic and thermal Free Energies -6276.388216 Eh

Spin

S^2

S**2 before annihilation = 8.8333

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7643 -0.2441 -7.4130 12.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0183 -262.3922 -273.0517 -0.8201 -5.8809 -1.0461

JOB |

Energies

Energy Value Units
SCF Done: -6276.81068247 Eh

Energy Value Units
HF -6276.8106825 Eh

Spin

S^2

S**2 before annihilation = 8.8333

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7643 -0.2441 -7.4130 12.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0184 -262.3923 -273.0517 -0.8201 -5.8810 -1.0461

JOB |

Energies

Energy Value Units
SCF Done: -6279.63471685 Eh

Energy Value Units
HF -6279.6347168 Eh

Spin

S^2

S**2 before annihilation = 8.8325

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1292 -0.2422 -7.5004 12.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0152 -262.9786 -273.3941 -0.7983 -6.4057 -1.0739

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