GENERAL INFO

Title: /ru_c6h12/doublet ruoh-c6h12-or-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216686
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: -6512.55456386 Eh

Spin

S^2

S**2 before annihilation = 1.5454

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8059 -1.4514 -4.0831 6.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9991 -306.0661 -304.3717 12.7501 18.1670 8.3085

JOB |

Energies

Energy Value Units
SCF Done: -6512.55456386 Eh
Zero-point correction 0.672899 Eh
Thermal correction to Energy 0.724679 Eh
Thermal correction to Enthalpy 0.725624 Eh
Thermal correction to Gibbs Free Energy 0.585542 Eh
Sum of electronic and zero-point Energies -6511.881665 Eh
Sum of electronic and thermal Energies -6511.829884 Eh
Sum of electronic and thermal Enthalpies -6511.828940 Eh
Sum of electronic and thermal Free Energies -6511.969022 Eh

Spin

S^2

S**2 before annihilation = 1.5454

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8059 -1.4514 -4.0831 6.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9990 -306.0661 -304.3717 12.7501 18.1670 8.3085

JOB |

Energies

Energy Value Units
SCF Done: -6512.55456386 Eh

Energy Value Units
HF -6512.5545639 Eh

Spin

S^2

S**2 before annihilation = 1.5454

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8059 -1.4514 -4.0831 6.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9991 -306.0661 -304.3717 12.7501 18.1670 8.3085

JOB |

Energies

Energy Value Units
SCF Done: -6515.61900665 Eh

Energy Value Units
HF -6515.6190066 Eh

Spin

S^2

S**2 before annihilation = 1.5626

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0596 -1.4681 -4.2145 6.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2318 -307.8602 -305.7709 12.3439 17.2160 8.7692

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