GENERAL INFO

Title: /GeomOpt_wB97XD M29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): UHF UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3942.56746750 Eh

Energy Value Units
HF -3942.5674675 Eh

Spin

S^2

S**2 before annihilation = 2.0249

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5656 -1.3511 -0.6942 1.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.7609 -384.3373 -366.5234 -8.1407 -50.6022 -40.3024

JOB |

Energies

Energy Value Units
SCF Done: -3959.27092035 Eh

Energy Value Units
HF -3959.2709204 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 -0.8415 -0.5331 1.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.7180 -365.2832 -352.2642 -6.8780 -48.7799 -29.0157

JOB |

Energies

Energy Value Units
SCF Done: -3959.27092035 Eh

Energy Value Units
HF -3959.2709204 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 -0.8415 -0.5331 1.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.7180 -365.2832 -352.2642 -6.8780 -48.7799 -29.0157

JOB |

Energies

Energy Value Units
SCF Done: -3959.27092051 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6381 -0.8388 -0.5307 1.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.6815 -365.2173 -352.1836 -6.8100 -48.7172 -28.9362

JOB |

Energies

Energy Value Units
SCF Done: -3959.27092051 Eh
Zero-point correction 0.912252 Eh
Thermal correction to Energy 0.973525 Eh
Thermal correction to Enthalpy 0.974470 Eh
Thermal correction to Gibbs Free Energy 0.811064 Eh
Sum of electronic and zero-point Energies -3958.358669 Eh
Sum of electronic and thermal Energies -3958.297395 Eh
Sum of electronic and thermal Enthalpies -3958.296451 Eh
Sum of electronic and thermal Free Energies -3958.459857 Eh

Spin

S^2

S**2 before annihilation = 2.0100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6381 -0.8388 -0.5307 1.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.6814 -365.2173 -352.1836 -6.8100 -48.7172 -28.9362

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