GENERAL INFO

Title: /GeomOpt_wB97XD M8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197316
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: -3942.44088807 Eh

Energy Value Units
HF -3942.4408881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0825 0.6171 -0.0047 0.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.8030 -340.7892 -342.2444 -9.4811 -39.1902 -4.1659

JOB |

Energies

Energy Value Units
SCF Done: -3959.22342515 Eh

Energy Value Units
HF -3959.2234251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2057 1.2268 -0.0090 1.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.2720 -335.0994 -334.6697 -8.4914 -37.3593 -3.4735

JOB |

Energies

Energy Value Units
SCF Done: -3959.22342515 Eh

Energy Value Units
HF -3959.2234251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2057 1.2268 -0.0090 1.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.2720 -335.0994 -334.6698 -8.4914 -37.3593 -3.4735

JOB |

Energies

Energy Value Units
SCF Done: -3959.22370331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1347 1.2370 0.0462 1.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.0887 -334.9119 -334.7560 -8.4609 -37.5726 -3.4766

JOB |

Energies

Energy Value Units
SCF Done: -3959.22370331 Eh
Zero-point correction 0.907750 Eh
Thermal correction to Energy 0.969409 Eh
Thermal correction to Enthalpy 0.970353 Eh
Thermal correction to Gibbs Free Energy 0.807006 Eh
Sum of electronic and zero-point Energies -3958.315953 Eh
Sum of electronic and thermal Energies -3958.254294 Eh
Sum of electronic and thermal Enthalpies -3958.253350 Eh
Sum of electronic and thermal Free Energies -3958.416698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1347 1.2370 0.0462 1.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.0887 -334.9119 -334.7560 -8.4609 -37.5726 -3.4766

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