GENERAL INFO

Title: /ru_c6h12/quartet ru-c6h11oh-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216678
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: -6512.59060379 Eh

Spin

S^2

S**2 before annihilation = 4.4683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3635 -0.2913 1.6994 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2921 -312.1062 -293.7705 8.1474 30.5411 8.9744

JOB |

Energies

Energy Value Units
SCF Done: -6512.59060379 Eh
Zero-point correction 0.676449 Eh
Thermal correction to Energy 0.728940 Eh
Thermal correction to Enthalpy 0.729884 Eh
Thermal correction to Gibbs Free Energy 0.586138 Eh
Sum of electronic and zero-point Energies -6511.914155 Eh
Sum of electronic and thermal Energies -6511.861664 Eh
Sum of electronic and thermal Enthalpies -6511.860720 Eh
Sum of electronic and thermal Free Energies -6512.004466 Eh

Spin

S^2

S**2 before annihilation = 4.4683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3635 -0.2913 1.6994 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2921 -312.1062 -293.7705 8.1474 30.5411 8.9744

JOB |

Energies

Energy Value Units
SCF Done: -6512.59060379 Eh

Energy Value Units
HF -6512.5906038 Eh

Spin

S^2

S**2 before annihilation = 4.4683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3635 -0.2913 1.6994 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2921 -312.1062 -293.7705 8.1474 30.5411 8.9744

JOB |

Energies

Energy Value Units
SCF Done: -6515.64813819 Eh

Energy Value Units
HF -6515.6481382 Eh

Spin

S^2

S**2 before annihilation = 4.4857

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5625 -0.2614 1.9251 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3069 -313.9260 -294.5781 7.9180 30.8422 9.2900

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