GENERAL INFO

Title: /ru_ch4/doublet ruoh-ch3-or-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216721
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: -6317.28892010 Eh

Spin

S^2

S**2 before annihilation = 1.4679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3242 0.7265 -5.8253 7.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7801 -277.3180 -286.9135 -0.7997 7.8803 1.7451

JOB |

Energies

Energy Value Units
SCF Done: -6317.28892010 Eh
Zero-point correction 0.549111 Eh
Thermal correction to Energy 0.596654 Eh
Thermal correction to Enthalpy 0.597598 Eh
Thermal correction to Gibbs Free Energy 0.466882 Eh
Sum of electronic and zero-point Energies -6316.739810 Eh
Sum of electronic and thermal Energies -6316.692266 Eh
Sum of electronic and thermal Enthalpies -6316.691322 Eh
Sum of electronic and thermal Free Energies -6316.822038 Eh

Spin

S^2

S**2 before annihilation = 1.4679

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3242 0.7265 -5.8253 7.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7800 -277.3179 -286.9135 -0.7997 7.8803 1.7451

JOB |

Energies

Energy Value Units
SCF Done: -6317.28892010 Eh

Energy Value Units
HF -6317.2889201 Eh

Spin

S^2

S**2 before annihilation = 1.4679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3242 0.7265 -5.8253 7.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7801 -277.3180 -286.9135 -0.7997 7.8803 1.7451

JOB |

Energies

Energy Value Units
SCF Done: -6320.15762106 Eh

Energy Value Units
HF -6320.1576211 Eh

Spin

S^2

S**2 before annihilation = 1.5019

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9517 0.3837 -6.0159 8.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0632 -279.4125 -287.2293 -2.3144 6.4695 0.7973

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