GENERAL INFO

Title: /GeomOpt_wB97XD M34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197292
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C42H52Cl4N4Ru2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3880.66372559 Eh

Spin

S^2

S**2 before annihilation = 2.0110

JOB |

Energies

Energy Value Units
SCF Done: -3880.66372559 Eh
Zero-point correction 0.855391 Eh
Thermal correction to Energy 0.914738 Eh
Thermal correction to Enthalpy 0.915682 Eh
Thermal correction to Gibbs Free Energy 0.754541 Eh
Sum of electronic and zero-point Energies -3879.808335 Eh
Sum of electronic and thermal Energies -3879.748988 Eh
Sum of electronic and thermal Enthalpies -3879.748044 Eh
Sum of electronic and thermal Free Energies -3879.909185 Eh

Spin

S^2

S**2 before annihilation = 2.0110

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License