GENERAL INFO

Title: /ru_ch4/doublet ruo-ch4-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216724
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: -6317.34676578 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1254 -1.3842 -7.5909 11.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5208 -275.0612 -288.9016 2.7479 2.4294 -3.7910

JOB |

Energies

Energy Value Units
SCF Done: -6317.34676578 Eh
Zero-point correction 0.552628 Eh
Thermal correction to Energy 0.601103 Eh
Thermal correction to Enthalpy 0.602047 Eh
Thermal correction to Gibbs Free Energy 0.467772 Eh
Sum of electronic and zero-point Energies -6316.794138 Eh
Sum of electronic and thermal Energies -6316.745663 Eh
Sum of electronic and thermal Enthalpies -6316.744719 Eh
Sum of electronic and thermal Free Energies -6316.878993 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1254 -1.3842 -7.5909 11.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5208 -275.0612 -288.9016 2.7479 2.4294 -3.7910

JOB |

Energies

Energy Value Units
SCF Done: -6317.34676578 Eh

Energy Value Units
HF -6317.3467658 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1254 -1.3842 -7.5909 11.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5208 -275.0612 -288.9016 2.7480 2.4295 -3.7910

JOB |

Energies

Energy Value Units
SCF Done: -6320.21545865 Eh

Energy Value Units
HF -6320.2154587 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1653 -1.3635 -7.5498 11.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0430 -276.3117 -289.3367 3.0697 2.0231 -3.5659

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