GENERAL INFO

Title: /ru_c6h12/quartet ruo-c6h12-haa-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216681
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: -6512.54158000 Eh

Spin

S^2

S**2 before annihilation = 3.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9776 -0.2435 -2.0788 7.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0391 -307.5462 -301.3990 1.0202 8.0878 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -6512.54158000 Eh
Zero-point correction 0.669292 Eh
Thermal correction to Energy 0.720913 Eh
Thermal correction to Enthalpy 0.721857 Eh
Thermal correction to Gibbs Free Energy 0.577819 Eh
Sum of electronic and zero-point Energies -6511.872288 Eh
Sum of electronic and thermal Energies -6511.820667 Eh
Sum of electronic and thermal Enthalpies -6511.819723 Eh
Sum of electronic and thermal Free Energies -6511.963761 Eh

Spin

S^2

S**2 before annihilation = 3.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9776 -0.2435 -2.0788 7.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0390 -307.5462 -301.3990 1.0202 8.0878 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -6512.54158000 Eh

Energy Value Units
HF -6512.54158 Eh

Spin

S^2

S**2 before annihilation = 3.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9776 -0.2435 -2.0788 7.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0389 -307.5462 -301.3989 1.0202 8.0878 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -6515.60591815 Eh

Energy Value Units
HF -6515.6059182 Eh

Spin

S^2

S**2 before annihilation = 3.7691

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0476 -0.2005 -1.9929 7.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4035 -308.8065 -302.2610 1.2945 7.7073 0.0645

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