GENERAL INFO

Title: /GeomOpt_wB97XD M27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197298
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: -3942.47651109 Eh

Energy Value Units
HF -3942.4765111 Eh

Spin

S^2

S**2 before annihilation = 2.0346

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4067 0.5759 0.2266 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.0524 -339.8349 -329.6397 20.0083 -1.5227 6.6472

JOB |

Energies

Energy Value Units
SCF Done: -3959.23077732 Eh

Energy Value Units
HF -3959.2307773 Eh

Spin

S^2

S**2 before annihilation = 2.0333

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4303 0.4421 1.2773 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.7759 -335.1634 -288.4939 19.7676 5.8129 18.7119

JOB |

Energies

Energy Value Units
SCF Done: -3959.23077732 Eh

Energy Value Units
HF -3959.2398976 Eh

Spin

S^2

S**2 before annihilation = 2.4947

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4464 0.5384 1.4656 2.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.2427 -332.0320 -281.9987 20.7358 6.6147 23.7495

JOB |

Energies

Energy Value Units
SCF Done: -3959.25173976 Eh

Spin

S^2

S**2 before annihilation = 2.1071

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5542 1.0516 1.2501 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.2678 -318.0693 -287.7736 25.2049 7.4250 28.2149

JOB |

Energies

Energy Value Units
SCF Done: -3959.25173976 Eh
Zero-point correction 0.910877 Eh
Thermal correction to Energy 0.972431 Eh
Thermal correction to Enthalpy 0.973376 Eh
Thermal correction to Gibbs Free Energy 0.808542 Eh
Sum of electronic and zero-point Energies -3958.340863 Eh
Sum of electronic and thermal Energies -3958.279308 Eh
Sum of electronic and thermal Enthalpies -3958.278364 Eh
Sum of electronic and thermal Free Energies -3958.443197 Eh

Spin

S^2

S**2 before annihilation = 2.1071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5542 1.0516 1.2501 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.2678 -318.0693 -287.7736 25.2049 7.4250 28.2149

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