GENERAL INFO

Title: /ru_ch4/quartet ruo-ch4-haa-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216717
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 4

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: -6317.28653557 Eh

Spin

S^2

S**2 before annihilation = 3.7709

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4822 -1.7172 -6.0727 10.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4580 -273.4780 -281.4472 -3.4206 2.9524 -3.7386

JOB |

Energies

Energy Value Units
SCF Done: -6317.28653557 Eh
Zero-point correction 0.545126 Eh
Thermal correction to Energy 0.592385 Eh
Thermal correction to Enthalpy 0.593329 Eh
Thermal correction to Gibbs Free Energy 0.462652 Eh
Sum of electronic and zero-point Energies -6316.741410 Eh
Sum of electronic and thermal Energies -6316.694151 Eh
Sum of electronic and thermal Enthalpies -6316.693206 Eh
Sum of electronic and thermal Free Energies -6316.823883 Eh

Spin

S^2

S**2 before annihilation = 3.7709

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4823 -1.7172 -6.0727 10.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4580 -273.4780 -281.4473 -3.4206 2.9524 -3.7386

JOB |

Energies

Energy Value Units
SCF Done: -6317.28653557 Eh

Energy Value Units
HF -6317.2865356 Eh

Spin

S^2

S**2 before annihilation = 3.7709

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4822 -1.7172 -6.0727 10.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4580 -273.4780 -281.4472 -3.4206 2.9524 -3.7386

JOB |

Energies

Energy Value Units
SCF Done: -6320.15424010 Eh

Energy Value Units
HF -6320.1542401 Eh

Spin

S^2

S**2 before annihilation = 3.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9145 -1.4542 -6.1619 10.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9749 -274.9812 -282.1883 -2.5371 1.6023 -2.9551

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