GENERAL INFO

Title: /ru_ch4/doublet ru-ch3oh-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216720
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C24H31Co3N3O13Ru
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -6317.35272052 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 -1.2724 -2.7228 3.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5517 -281.0423 -279.3451 -1.9504 21.1078 -2.8253

JOB |

Energies

Energy Value Units
SCF Done: -6317.35272052 Eh
Zero-point correction 0.556285 Eh
Thermal correction to Energy 0.603461 Eh
Thermal correction to Enthalpy 0.604405 Eh
Thermal correction to Gibbs Free Energy 0.473620 Eh
Sum of electronic and zero-point Energies -6316.796435 Eh
Sum of electronic and thermal Energies -6316.749259 Eh
Sum of electronic and thermal Enthalpies -6316.748315 Eh
Sum of electronic and thermal Free Energies -6316.879101 Eh

Spin

S^2

S**2 before annihilation = 0.7660

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 -1.2724 -2.7228 3.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5517 -281.0423 -279.3451 -1.9504 21.1078 -2.8253

JOB |

Energies

Energy Value Units
SCF Done: -6317.35272052 Eh

Energy Value Units
HF -6317.3527205 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 -1.2724 -2.7228 3.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5517 -281.0423 -279.3451 -1.9504 21.1078 -2.8253

JOB |

Energies

Energy Value Units
SCF Done: -6320.21491452 Eh

Energy Value Units
HF -6320.2149145 Eh

Spin

S^2

S**2 before annihilation = 0.7657

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7134 -1.1909 -2.6349 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3240 -282.9050 -279.8645 -1.6566 20.6017 -2.4724

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