GENERAL INFO

Title: /ru ru_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216751
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 4

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: -6276.83681376 Eh

Spin

S^2

S**2 before annihilation = 3.7679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0088 -0.1632 -6.0005 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8031 -261.5305 -271.5961 -0.8002 -4.4985 -0.4988

JOB |

Energies

Energy Value Units
SCF Done: -6276.83681376 Eh
Zero-point correction 0.506095 Eh
Thermal correction to Energy 0.550167 Eh
Thermal correction to Enthalpy 0.551111 Eh
Thermal correction to Gibbs Free Energy 0.426821 Eh
Sum of electronic and zero-point Energies -6276.330719 Eh
Sum of electronic and thermal Energies -6276.286646 Eh
Sum of electronic and thermal Enthalpies -6276.285702 Eh
Sum of electronic and thermal Free Energies -6276.409993 Eh

Spin

S^2

S**2 before annihilation = 3.7679

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0088 -0.1632 -6.0005 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8032 -261.5305 -271.5961 -0.8002 -4.4985 -0.4988

JOB |

Energies

Energy Value Units
SCF Done: -6276.83681376 Eh

Energy Value Units
HF -6276.8368138 Eh

Spin

S^2

S**2 before annihilation = 3.7679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0088 -0.1632 -6.0005 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8031 -261.5305 -271.5961 -0.8002 -4.4984 -0.4988

JOB |

Energies

Energy Value Units
SCF Done: -6279.66213658 Eh

Energy Value Units
HF -6279.6621366 Eh

Spin

S^2

S**2 before annihilation = 3.7685

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3140 -0.1646 -6.0837 11.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8857 -262.3786 -271.6950 -0.8339 -5.0830 -0.4625

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