GENERAL INFO

Title: /ru ru_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216749
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 8

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: -6276.76078163 Eh

Spin

S^2

S**2 before annihilation = 15.9324

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0464 -0.6129 -8.1363 12.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6620 -267.7111 -278.7225 -1.9767 -2.4902 0.2770

JOB |

Energies

Energy Value Units
SCF Done: -6276.76078163 Eh
Zero-point correction 0.500135 Eh
Thermal correction to Energy 0.547037 Eh
Thermal correction to Enthalpy 0.547981 Eh
Thermal correction to Gibbs Free Energy 0.415507 Eh
Sum of electronic and zero-point Energies -6276.260647 Eh
Sum of electronic and thermal Energies -6276.213745 Eh
Sum of electronic and thermal Enthalpies -6276.212801 Eh
Sum of electronic and thermal Free Energies -6276.345274 Eh

Spin

S^2

S**2 before annihilation = 15.9324

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0464 -0.6129 -8.1363 12.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6620 -267.7111 -278.7225 -1.9767 -2.4902 0.2770

JOB |

Energies

Energy Value Units
SCF Done: -6276.76078163 Eh

Energy Value Units
HF -6276.7607816 Eh

Spin

S^2

S**2 before annihilation = 15.9324

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0464 -0.6129 -8.1363 12.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6620 -267.7111 -278.7225 -1.9768 -2.4903 0.2770

JOB |

Energies

Energy Value Units
SCF Done: -6279.58331835 Eh

Energy Value Units
HF -6279.5833184 Eh

Spin

S^2

S**2 before annihilation = 15.9333

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0063 -0.6017 -8.1018 12.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7521 -268.6363 -279.2196 -2.0518 -2.3679 0.6188

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