GENERAL INFO

Title: /GeomOpt_wB97XD M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197320
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: -3942.39909862 Eh

Energy Value Units
HF -3942.3990986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8255 -1.4629 -3.4793 6.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.4399 -386.6771 -472.0380 -95.6710 -145.2096 -67.7534

JOB |

Energies

Energy Value Units
SCF Done: -3959.19376264 Eh

Energy Value Units
HF -3959.1937626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8874 -0.6747 -3.5757 6.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.8608 -359.5148 -465.4854 -90.0807 -145.9948 -54.7212

JOB |

Energies

Energy Value Units
SCF Done: -3959.19376264 Eh

Energy Value Units
HF -3959.1937626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8874 -0.6747 -3.5757 6.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.8608 -359.5149 -465.4857 -90.0807 -145.9949 -54.7213

JOB |

Energies

Energy Value Units
SCF Done: -3959.20044477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2356 -0.4462 -3.5018 7.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.2081 -360.0208 -462.4160 -91.4551 -147.2382 -41.4686

JOB |

Energies

Energy Value Units
SCF Done: -3959.20044477 Eh
Zero-point correction 0.906586 Eh
Thermal correction to Energy 0.969802 Eh
Thermal correction to Enthalpy 0.970746 Eh
Thermal correction to Gibbs Free Energy 0.802970 Eh
Sum of electronic and zero-point Energies -3958.293859 Eh
Sum of electronic and thermal Energies -3958.230643 Eh
Sum of electronic and thermal Enthalpies -3958.229699 Eh
Sum of electronic and thermal Free Energies -3958.397475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2356 -0.4462 -3.5018 7.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.2076 -360.0215 -462.4159 -91.4548 -147.2375 -41.4691

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