GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru20_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312039
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C26H36Cl2N2Ru
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2127.31406706 Eh

Energy Value Units
HF -2127.3140671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9395 2.3879 -1.4469 4.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9739 -223.1797 -196.5188 -14.0692 -4.7623 -1.5124

JOB |

Energies

Energy Value Units
SCF Done: -2135.43084350 Eh

Energy Value Units
HF -2135.4308435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3887 1.9370 -1.0228 3.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7550 -218.3930 -194.9808 -12.9629 -3.4602 -2.4293

JOB |

Energies

Energy Value Units
SCF Done: -2135.43084350 Eh

Energy Value Units
HF -2135.4308435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3887 1.9370 -1.0228 3.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7549 -218.3930 -194.9808 -12.9629 -3.4602 -2.4294

JOB |

Energies

Energy Value Units
SCF Done: -2135.43473443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2684 1.9730 -1.0326 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2994 -217.9543 -196.4800 -12.7663 -2.9219 -2.2708

JOB |

Energies

Energy Value Units
SCF Done: -2135.43473443 Eh
Zero-point correction 0.546185 Eh
Thermal correction to Energy 0.582945 Eh
Thermal correction to Enthalpy 0.583889 Eh
Thermal correction to Gibbs Free Energy 0.475662 Eh
Sum of electronic and zero-point Energies -2134.888549 Eh
Sum of electronic and thermal Energies -2134.851789 Eh
Sum of electronic and thermal Enthalpies -2134.850845 Eh
Sum of electronic and thermal Free Energies -2134.959072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2684 1.9730 -1.0326 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2994 -217.9543 -196.4800 -12.7663 -2.9219 -2.2708

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