GENERAL INFO

Title: /GeomOpt_wB97XD M30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197295
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: -3942.56948631 Eh

Energy Value Units
HF -3942.5694863 Eh

Spin

S^2

S**2 before annihilation = 2.0218

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5203 -2.1438 -0.4284 2.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.9868 -406.5630 -358.7808 -13.2774 -48.0513 -49.0736

JOB |

Energies

Energy Value Units
SCF Done: -3959.27366460 Eh

Energy Value Units
HF -3959.2736646 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5844 -1.6005 -0.3581 1.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.1530 -386.4443 -347.4477 -11.7150 -46.5038 -38.4881

JOB |

Energies

Energy Value Units
SCF Done: -3959.27366460 Eh

Energy Value Units
HF -3959.2736646 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5844 -1.6005 -0.3581 1.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.1530 -386.4443 -347.4477 -11.7150 -46.5038 -38.4882

JOB |

Energies

Energy Value Units
SCF Done: -3959.27790396 Eh

Spin

S^2

S**2 before annihilation = 2.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4742 -1.6290 -0.4431 1.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.9717 -388.3327 -350.1085 -11.3365 -44.6337 -41.1876

JOB |

Energies

Energy Value Units
SCF Done: -3959.27790396 Eh
Zero-point correction 0.912518 Eh
Thermal correction to Energy 0.974506 Eh
Thermal correction to Enthalpy 0.975450 Eh
Thermal correction to Gibbs Free Energy 0.810187 Eh
Sum of electronic and zero-point Energies -3958.365386 Eh
Sum of electronic and thermal Energies -3958.303398 Eh
Sum of electronic and thermal Enthalpies -3958.302454 Eh
Sum of electronic and thermal Free Energies -3958.467717 Eh

Spin

S^2

S**2 before annihilation = 2.0100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4742 -1.6290 -0.4431 1.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.9716 -388.3327 -350.1083 -11.3364 -44.6336 -41.1875

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