GENERAL INFO

Title: /ru_ch4/quartet ruoh-ch3-or-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216715
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: -6317.26211379 Eh

Spin

S^2

S**2 before annihilation = 4.5394

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3977 -0.6070 -6.0842 8.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6858 -277.5532 -286.9867 -0.4902 10.2977 -4.0710

JOB |

Energies

Energy Value Units
SCF Done: -6317.26211379 Eh
Zero-point correction 0.547275 Eh
Thermal correction to Energy 0.595567 Eh
Thermal correction to Enthalpy 0.596511 Eh
Thermal correction to Gibbs Free Energy 0.464084 Eh
Sum of electronic and zero-point Energies -6316.714839 Eh
Sum of electronic and thermal Energies -6316.666547 Eh
Sum of electronic and thermal Enthalpies -6316.665603 Eh
Sum of electronic and thermal Free Energies -6316.798030 Eh

Spin

S^2

S**2 before annihilation = 4.5394

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3978 -0.6069 -6.0842 8.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6859 -277.5532 -286.9867 -0.4901 10.2976 -4.0710

JOB |

Energies

Energy Value Units
SCF Done: -6317.26211379 Eh

Energy Value Units
HF -6317.2621138 Eh

Spin

S^2

S**2 before annihilation = 4.5393

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3977 -0.6070 -6.0842 8.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6858 -277.5532 -286.9867 -0.4902 10.2977 -4.0710

JOB |

Energies

Energy Value Units
SCF Done: -6320.12997449 Eh

Energy Value Units
HF -6320.1299745 Eh

Spin

S^2

S**2 before annihilation = 4.5734

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0003 -0.3003 -6.2391 8.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5243 -279.6517 -287.6549 1.0881 8.3374 -3.0156

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