GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru12_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312045
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C33H37Cl2N3Ru
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: -2457.24585316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 0.5373 0.5262 0.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3323 -249.8763 -234.5471 -22.0390 2.6775 -0.5188

JOB |

Energies

Energy Value Units
SCF Done: -2457.24585316 Eh
Zero-point correction 0.604578 Eh
Thermal correction to Energy 0.646534 Eh
Thermal correction to Enthalpy 0.647478 Eh
Thermal correction to Gibbs Free Energy 0.526158 Eh
Sum of electronic and zero-point Energies -2456.641275 Eh
Sum of electronic and thermal Energies -2456.599319 Eh
Sum of electronic and thermal Enthalpies -2456.598375 Eh
Sum of electronic and thermal Free Energies -2456.719695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 0.5373 0.5262 0.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3323 -249.8763 -234.5470 -22.0390 2.6775 -0.5188

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