GENERAL INFO

Title: /GeomOpt_wB97XD M15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197309
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: -3942.46693869 Eh

Energy Value Units
HF -3942.4669387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6888 2.1616 -0.6671 2.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.8473 -294.1505 -354.9105 22.3561 -26.2774 19.3822

JOB |

Energies

Energy Value Units
SCF Done: -3959.23541396 Eh

Energy Value Units
HF -3959.235414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5350 1.9032 -0.1737 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.7450 -295.8904 -332.5068 18.9334 -23.5454 24.2616

JOB |

Energies

Energy Value Units
SCF Done: -3959.23541396 Eh

Energy Value Units
HF -3959.235414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5350 1.9032 -0.1737 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.7451 -295.8904 -332.5068 18.9334 -23.5454 24.2616

JOB |

Energies

Energy Value Units
SCF Done: -3959.24684408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8871 2.5054 0.3196 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.5700 -281.6704 -317.6409 28.9554 -15.6558 41.5524

JOB |

Energies

Energy Value Units
SCF Done: -3959.24684408 Eh
Zero-point correction 0.913265 Eh
Thermal correction to Energy 0.973292 Eh
Thermal correction to Enthalpy 0.974237 Eh
Thermal correction to Gibbs Free Energy 0.818285 Eh
Sum of electronic and zero-point Energies -3958.333579 Eh
Sum of electronic and thermal Energies -3958.273552 Eh
Sum of electronic and thermal Enthalpies -3958.272607 Eh
Sum of electronic and thermal Free Energies -3958.428560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8871 2.5054 0.3196 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.5701 -281.6703 -317.6410 28.9553 -15.6559 41.5524

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