GENERAL INFO

Title: /GeomOpt_wB97XD M25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197300
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: -3942.52267556 Eh

Energy Value Units
HF -3942.5226756 Eh

Spin

S^2

S**2 before annihilation = 2.0258

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6539 -2.1055 0.5911 5.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.8783 -413.3111 -313.3681 -80.1652 -86.0847 -10.7696

JOB |

Energies

Energy Value Units
SCF Done: -3959.25099986 Eh

Energy Value Units
HF -3959.2509999 Eh

Spin

S^2

S**2 before annihilation = 2.0145

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4304 -2.3248 0.5933 5.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.7431 -411.1815 -306.2508 -78.5089 -82.4392 -15.6342

JOB |

Energies

Energy Value Units
SCF Done: -3959.25099986 Eh

Energy Value Units
HF -3959.2509999 Eh

Spin

S^2

S**2 before annihilation = 2.0145

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4304 -2.3248 0.5933 5.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.7431 -411.1816 -306.2509 -78.5089 -82.4392 -15.6342

JOB |

Energies

Energy Value Units
SCF Done: -3959.25559543 Eh

Spin

S^2

S**2 before annihilation = 2.0137

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8648 -1.2155 0.0000 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.4199 -382.5929 -323.7362 -51.5070 -62.1192 -7.7335

JOB |

Energies

Energy Value Units
SCF Done: -3959.25559543 Eh
Zero-point correction 0.909586 Eh
Thermal correction to Energy 0.971614 Eh
Thermal correction to Enthalpy 0.972558 Eh
Thermal correction to Gibbs Free Energy 0.802777 Eh
Sum of electronic and zero-point Energies -3958.346010 Eh
Sum of electronic and thermal Energies -3958.283982 Eh
Sum of electronic and thermal Enthalpies -3958.283038 Eh
Sum of electronic and thermal Free Energies -3958.452818 Eh

Spin

S^2

S**2 before annihilation = 2.0137

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8648 -1.2155 0.0000 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.4199 -382.5929 -323.7362 -51.5070 -62.1193 -7.7335

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