GENERAL INFO

Title: /GeomOpt_wB97XD M11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197313
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: -3942.42116500 Eh

Energy Value Units
HF -3942.421165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8782 1.4076 1.4060 2.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.9945 -319.1289 -296.6462 32.9694 11.8301 34.1140

JOB |

Energies

Energy Value Units
SCF Done: -3959.22547978 Eh

Energy Value Units
HF -3959.2254798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8073 1.9100 1.6189 3.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7435 -299.3359 -280.7162 34.5164 13.4028 45.4594

JOB |

Energies

Energy Value Units
SCF Done: -3959.22547978 Eh

Energy Value Units
HF -3959.2254798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8073 1.9100 1.6189 3.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7435 -299.3358 -280.7162 34.5164 13.4027 45.4594

JOB |

Energies

Energy Value Units
SCF Done: -3959.22547994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8059 1.9107 1.6201 3.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7528 -299.3190 -280.6746 34.5111 13.3839 45.4844

JOB |

Energies

Energy Value Units
SCF Done: -3959.22547994 Eh
Zero-point correction 0.909685 Eh
Thermal correction to Energy 0.970538 Eh
Thermal correction to Enthalpy 0.971482 Eh
Thermal correction to Gibbs Free Energy 0.811133 Eh
Sum of electronic and zero-point Energies -3958.315795 Eh
Sum of electronic and thermal Energies -3958.254942 Eh
Sum of electronic and thermal Enthalpies -3958.253998 Eh
Sum of electronic and thermal Free Energies -3958.414347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8059 1.9107 1.6201 3.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.7528 -299.3187 -280.6746 34.5111 13.3839 45.4846

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