GENERAL INFO

Title: /GeomOpt_wB97XD M9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197315
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: -3942.43491824 Eh

Energy Value Units
HF -3942.4349182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5540 2.9620 0.4473 3.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.8813 -354.0078 -339.9389 -3.0640 -33.5690 -2.7599

JOB |

Energies

Energy Value Units
SCF Done: -3959.22739049 Eh

Energy Value Units
HF -3959.2273905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5488 3.2282 0.3567 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.6822 -347.7833 -331.5387 -3.0878 -31.3240 -2.1971

JOB |

Energies

Energy Value Units
SCF Done: -3959.22739049 Eh

Energy Value Units
HF -3959.2273905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5488 3.2282 0.3567 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.6822 -347.7833 -331.5387 -3.0878 -31.3240 -2.1971

JOB |

Energies

Energy Value Units
SCF Done: -3959.22742861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6608 3.3091 0.5497 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.0773 -349.3301 -331.4828 -2.3281 -30.2159 -3.1926

JOB |

Energies

Energy Value Units
SCF Done: -3959.22742861 Eh
Zero-point correction 0.908938 Eh
Thermal correction to Energy 0.970013 Eh
Thermal correction to Enthalpy 0.970957 Eh
Thermal correction to Gibbs Free Energy 0.810632 Eh
Sum of electronic and zero-point Energies -3958.318490 Eh
Sum of electronic and thermal Energies -3958.257416 Eh
Sum of electronic and thermal Enthalpies -3958.256472 Eh
Sum of electronic and thermal Free Energies -3958.416797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6608 3.3091 0.5497 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.0773 -349.3301 -331.4828 -2.3281 -30.2159 -3.1926

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