GENERAL INFO

Title: /GeomOpt_wB97XD M12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): RHF RwB97XD - Grimme-D2
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: -3942.41351419 Eh

Energy Value Units
HF -3942.4135142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2872 2.6317 1.9726 4.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.5682 -356.7568 -343.6986 0.3224 -22.2449 -3.7191

JOB |

Energies

Energy Value Units
SCF Done: -3959.23365564 Eh

Energy Value Units
HF -3959.2336556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2621 2.5596 1.3141 3.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.5612 -348.8076 -334.8886 -0.2770 -21.1799 -2.8104

JOB |

Energies

Energy Value Units
SCF Done: -3959.23365564 Eh

Energy Value Units
HF -3959.2336556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2621 2.5596 1.3141 3.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.5612 -348.8076 -334.8886 -0.2770 -21.1799 -2.8104

JOB |

Energies

Energy Value Units
SCF Done: -3959.23472109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4105 2.6481 1.2526 3.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.2307 -348.6363 -336.3849 -0.8505 -21.5974 -3.1365

JOB |

Energies

Energy Value Units
SCF Done: -3959.23472109 Eh
Zero-point correction 0.912492 Eh
Thermal correction to Energy 0.973552 Eh
Thermal correction to Enthalpy 0.974496 Eh
Thermal correction to Gibbs Free Energy 0.814819 Eh
Sum of electronic and zero-point Energies -3958.322229 Eh
Sum of electronic and thermal Energies -3958.261169 Eh
Sum of electronic and thermal Enthalpies -3958.260225 Eh
Sum of electronic and thermal Free Energies -3958.419902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4105 2.6481 1.2525 3.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.2307 -348.6362 -336.3848 -0.8504 -21.5974 -3.1365

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