GENERAL INFO

Title: /GeomOpt_wB97XD M24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): 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: -3959.18581037 Eh

Spin

S^2

S**2 before annihilation = 2.0326

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 2.2541 -2.1237 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.9130 -285.0270 -398.4194 4.9863 -45.0763 9.6814

JOB |

Energies

Energy Value Units
SCF Done: -3959.18581037 Eh
Zero-point correction 0.906204 Eh
Thermal correction to Energy 0.968070 Eh
Thermal correction to Enthalpy 0.969014 Eh
Thermal correction to Gibbs Free Energy 0.803013 Eh
Sum of electronic and zero-point Energies -3958.279606 Eh
Sum of electronic and thermal Energies -3958.217741 Eh
Sum of electronic and thermal Enthalpies -3958.216797 Eh
Sum of electronic and thermal Free Energies -3958.382797 Eh

Spin

S^2

S**2 before annihilation = 2.0326

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 2.2541 -2.1237 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.9130 -285.0270 -398.4195 4.9863 -45.0763 9.6814

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