GENERAL INFO

Title: /ru_c6h12/doublet ruo-c6h12-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216689
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: -6512.60120995 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5190 -0.8012 -2.8552 9.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.4197 -306.4093 -303.4260 -2.0487 -29.7647 -0.2980

JOB |

Energies

Energy Value Units
SCF Done: -6512.60120995 Eh
Zero-point correction 0.677893 Eh
Thermal correction to Energy 0.729531 Eh
Thermal correction to Enthalpy 0.730475 Eh
Thermal correction to Gibbs Free Energy 0.589608 Eh
Sum of electronic and zero-point Energies -6511.923317 Eh
Sum of electronic and thermal Energies -6511.871679 Eh
Sum of electronic and thermal Enthalpies -6511.870735 Eh
Sum of electronic and thermal Free Energies -6512.011602 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5190 -0.8012 -2.8552 9.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.4197 -306.4093 -303.4260 -2.0487 -29.7647 -0.2980

JOB |

Energies

Energy Value Units
SCF Done: -6512.60120995 Eh

Energy Value Units
HF -6512.60121 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5190 -0.8012 -2.8552 9.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.4197 -306.4093 -303.4260 -2.0486 -29.7647 -0.2980

JOB |

Energies

Energy Value Units
SCF Done: -6515.66628210 Eh

Energy Value Units
HF -6515.6662821 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4093 -0.7408 -2.7197 8.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1462 -307.8717 -303.4057 -1.6495 -29.1249 -0.0847

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