GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru10_9B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312030
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C32H48Cl2N2Ru
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3(BJ)
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: -2370.96955622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0363 0.1004 -4.0232 4.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9262 -264.5507 -253.5266 5.5959 -0.0916 -0.3499

JOB |

Energies

Energy Value Units
SCF Done: -2370.96955622 Eh
Zero-point correction 0.707918 Eh
Thermal correction to Energy 0.751818 Eh
Thermal correction to Enthalpy 0.752762 Eh
Thermal correction to Gibbs Free Energy 0.634958 Eh
Sum of electronic and zero-point Energies -2370.261639 Eh
Sum of electronic and thermal Energies -2370.217739 Eh
Sum of electronic and thermal Enthalpies -2370.216794 Eh
Sum of electronic and thermal Free Energies -2370.334598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0363 0.1004 -4.0232 4.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9262 -264.5507 -253.5266 5.5959 -0.0916 -0.3499

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