GENERAL INFO

Title: /ru_c6h12/quartet ruoh-c6h11-or-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216679
Program: Gaussian 16 ES64L-G16RevB.01
Author: Skjelstad, Bastian Bjerkem
Formula: C29H39Co3N3O13Ru
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 CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -6512.52465104 Eh

Spin

S^2

S**2 before annihilation = 3.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5756 -1.4384 -2.9743 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3805 -310.0370 -303.7977 13.6256 25.4918 2.3827

JOB |

Energies

Energy Value Units
SCF Done: -6512.52465104 Eh
Zero-point correction 0.672671 Eh
Thermal correction to Energy 0.724908 Eh
Thermal correction to Enthalpy 0.725853 Eh
Thermal correction to Gibbs Free Energy 0.582271 Eh
Sum of electronic and zero-point Energies -6511.851980 Eh
Sum of electronic and thermal Energies -6511.799743 Eh
Sum of electronic and thermal Enthalpies -6511.798798 Eh
Sum of electronic and thermal Free Energies -6511.942380 Eh

Spin

S^2

S**2 before annihilation = 3.7775

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5756 -1.4384 -2.9743 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3805 -310.0370 -303.7977 13.6256 25.4918 2.3827

JOB |

Energies

Energy Value Units
SCF Done: -6512.52465104 Eh

Energy Value Units
HF -6512.524651 Eh

Spin

S^2

S**2 before annihilation = 3.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5756 -1.4384 -2.9743 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3805 -310.0370 -303.7977 13.6256 25.4917 2.3827

JOB |

Energies

Energy Value Units
SCF Done: -6515.58832602 Eh

Energy Value Units
HF -6515.588326 Eh

Spin

S^2

S**2 before annihilation = 3.7777

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7415 -1.3955 -2.9767 4.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8408 -311.5382 -305.0277 13.6415 24.5315 2.6698

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