GENERAL INFO

Title: /GeomOpt_wB97XD M5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197319
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: -3959.21819834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -0.9888 0.1900 1.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.7982 -338.0682 -329.2378 -7.1140 -31.1672 0.4705

JOB |

Energies

Energy Value Units
SCF Done: -3959.21819834 Eh
Zero-point correction 0.907649 Eh
Thermal correction to Energy 0.970109 Eh
Thermal correction to Enthalpy 0.971053 Eh
Thermal correction to Gibbs Free Energy 0.806219 Eh
Sum of electronic and zero-point Energies -3958.310549 Eh
Sum of electronic and thermal Energies -3958.248089 Eh
Sum of electronic and thermal Enthalpies -3958.247145 Eh
Sum of electronic and thermal Free Energies -3958.411979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -0.9888 0.1900 1.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.7982 -338.0682 -329.2378 -7.1140 -31.1672 0.4705

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