GENERAL INFO

Title: /GeomOpt_wB97XD M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197321
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: -3959.21819956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0710 -0.9961 0.2029 1.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.8538 -363.4712 -322.8375 -11.8799 -29.0819 -13.2394

JOB |

Energies

Energy Value Units
SCF Done: -3959.21819957 Eh
Zero-point correction 0.907749 Eh
Thermal correction to Energy 0.970179 Eh
Thermal correction to Enthalpy 0.971123 Eh
Thermal correction to Gibbs Free Energy 0.805927 Eh
Sum of electronic and zero-point Energies -3958.310451 Eh
Sum of electronic and thermal Energies -3958.248021 Eh
Sum of electronic and thermal Enthalpies -3958.247077 Eh
Sum of electronic and thermal Free Energies -3958.412273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0710 -0.9961 0.2029 1.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.8539 -363.4710 -322.8379 -11.8799 -29.0820 -13.2393

Report data Creative Commons License
This HTML file Creative Commons License