GENERAL INFO

Title: /ru_ch4/quartet ruoh-ch3-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216716
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: -6317.29608970 Eh

Spin

S^2

S**2 before annihilation = 3.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3189 -1.9432 -5.8478 9.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6874 -274.7913 -284.0332 -4.1812 7.6878 -3.8293

JOB |

Energies

Energy Value Units
SCF Done: -6317.29608970 Eh
Zero-point correction 0.547782 Eh
Thermal correction to Energy 0.596763 Eh
Thermal correction to Enthalpy 0.597707 Eh
Thermal correction to Gibbs Free Energy 0.463127 Eh
Sum of electronic and zero-point Energies -6316.748307 Eh
Sum of electronic and thermal Energies -6316.699327 Eh
Sum of electronic and thermal Enthalpies -6316.698383 Eh
Sum of electronic and thermal Free Energies -6316.832962 Eh

Spin

S^2

S**2 before annihilation = 3.7683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3189 -1.9432 -5.8478 9.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6873 -274.7912 -284.0332 -4.1812 7.6878 -3.8293

JOB |

Energies

Energy Value Units
SCF Done: -6317.29608970 Eh

Energy Value Units
HF -6317.2960897 Eh

Spin

S^2

S**2 before annihilation = 3.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3189 -1.9432 -5.8478 9.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6874 -274.7913 -284.0333 -4.1813 7.6878 -3.8293

JOB |

Energies

Energy Value Units
SCF Done: -6320.16529972 Eh

Energy Value Units
HF -6320.1652997 Eh

Spin

S^2

S**2 before annihilation = 3.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6010 -1.7995 -5.7938 9.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9188 -276.2925 -284.4450 -3.9300 6.8293 -3.4290

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