GENERAL INFO

Title: /GeomOpt_wB97XD M6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197318
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: -3942.42710593 Eh

Energy Value Units
HF -3942.4271059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1229 -0.8327 0.4749 0.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.3413 -361.1328 -324.1737 -10.4124 -31.4455 -9.4407

JOB |

Energies

Energy Value Units
SCF Done: -3959.21171704 Eh

Energy Value Units
HF -3959.211717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 -0.0655 0.3315 0.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.1386 -336.5627 -321.9198 -6.2218 -31.3141 1.5660

JOB |

Energies

Energy Value Units
SCF Done: -3959.21171704 Eh

Energy Value Units
HF -3959.211717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 -0.0655 0.3315 0.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.1386 -336.5627 -321.9197 -6.2218 -31.3141 1.5660

JOB |

Energies

Energy Value Units
SCF Done: -3959.21744478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0206 -0.5430 0.2802 0.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.7530 -350.2917 -323.5889 -10.4800 -32.3610 -6.5362

JOB |

Energies

Energy Value Units
SCF Done: -3959.21744478 Eh
Zero-point correction 0.907026 Eh
Thermal correction to Energy 0.969030 Eh
Thermal correction to Enthalpy 0.969974 Eh
Thermal correction to Gibbs Free Energy 0.805762 Eh
Sum of electronic and zero-point Energies -3958.310419 Eh
Sum of electronic and thermal Energies -3958.248415 Eh
Sum of electronic and thermal Enthalpies -3958.247471 Eh
Sum of electronic and thermal Free Energies -3958.411683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0206 -0.5430 0.2802 0.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.7531 -350.2917 -323.5888 -10.4800 -32.3610 -6.5362

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