GENERAL INFO

Title: /GeomOpt_wB97XD M7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco
Formula: C44H56Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): 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: -3959.23408203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1517 2.5591 -0.3559 2.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.4828 -336.8319 -336.6561 -6.3445 -37.8767 -1.2168

JOB |

Energies

Energy Value Units
SCF Done: -3959.23408203 Eh
Zero-point correction 0.908743 Eh
Thermal correction to Energy 0.970704 Eh
Thermal correction to Enthalpy 0.971648 Eh
Thermal correction to Gibbs Free Energy 0.807802 Eh
Sum of electronic and zero-point Energies -3958.325340 Eh
Sum of electronic and thermal Energies -3958.263378 Eh
Sum of electronic and thermal Enthalpies -3958.262434 Eh
Sum of electronic and thermal Free Energies -3958.426280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1517 2.5591 -0.3560 2.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.4828 -336.8319 -336.6561 -6.3445 -37.8767 -1.2167

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