GENERAL INFO

Title: /ru ru_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216752
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 2

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: -6276.84677552 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2229 -0.2342 -7.0725 10.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7806 -263.7174 -278.5612 -0.8002 -1.9241 -0.8073

JOB |

Energies

Energy Value Units
SCF Done: -6276.84677552 Eh
Zero-point correction 0.506502 Eh
Thermal correction to Energy 0.550558 Eh
Thermal correction to Enthalpy 0.551503 Eh
Thermal correction to Gibbs Free Energy 0.427698 Eh
Sum of electronic and zero-point Energies -6276.340273 Eh
Sum of electronic and thermal Energies -6276.296217 Eh
Sum of electronic and thermal Enthalpies -6276.295273 Eh
Sum of electronic and thermal Free Energies -6276.419078 Eh

Spin

S^2

S**2 before annihilation = 0.7591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2229 -0.2342 -7.0725 10.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7806 -263.7174 -278.5613 -0.8002 -1.9241 -0.8073

JOB |

Energies

Energy Value Units
SCF Done: -6276.84677552 Eh

Energy Value Units
HF -6276.8467755 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2229 -0.2342 -7.0725 10.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7805 -263.7173 -278.5612 -0.8002 -1.9241 -0.8073

JOB |

Energies

Energy Value Units
SCF Done: -6279.67223080 Eh

Energy Value Units
HF -6279.6722308 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3475 -0.2344 -7.1046 10.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2122 -265.1095 -278.5549 -0.8227 -2.1388 -0.7498

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