GENERAL INFO

Title: /ru_c6h12/doublet ruo-c6h12-haa-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216688
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 2

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: -6512.54933065 Eh

Spin

S^2

S**2 before annihilation = 1.4122

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8561 -0.1320 -0.4727 5.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8137 -308.8198 -294.9946 2.8284 11.7117 1.1278

JOB |

Energies

Energy Value Units
SCF Done: -6512.54933065 Eh
Zero-point correction 0.669405 Eh
Thermal correction to Energy 0.720999 Eh
Thermal correction to Enthalpy 0.721943 Eh
Thermal correction to Gibbs Free Energy 0.578533 Eh
Sum of electronic and zero-point Energies -6511.879925 Eh
Sum of electronic and thermal Energies -6511.828332 Eh
Sum of electronic and thermal Enthalpies -6511.827388 Eh
Sum of electronic and thermal Free Energies -6511.970797 Eh

Spin

S^2

S**2 before annihilation = 1.4122

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8561 -0.1320 -0.4727 5.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8138 -308.8198 -294.9946 2.8284 11.7117 1.1277

JOB |

Energies

Energy Value Units
SCF Done: -6512.54933065 Eh

Energy Value Units
HF -6512.5493307 Eh

Spin

S^2

S**2 before annihilation = 1.4122

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8561 -0.1320 -0.4727 5.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8138 -308.8198 -294.9947 2.8284 11.7116 1.1277

JOB |

Energies

Energy Value Units
SCF Done: -6515.61431288 Eh

Energy Value Units
HF -6515.6143129 Eh

Spin

S^2

S**2 before annihilation = 1.4149

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9470 -0.1360 -0.4511 5.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0319 -310.4386 -295.6578 2.8196 11.5252 1.1601

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