GENERAL INFO

Title: /GeomOpt_wB97XD M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197323
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C27H33Cl2N3Ru
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: -2227.84761490 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2227.84761490 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2227.84761489 Eh

JOB |

Energies

Energy Value Units
SCF Done: -2227.84761489 Eh
Zero-point correction 0.545047 Eh
Thermal correction to Energy 0.580994 Eh
Thermal correction to Enthalpy 0.581938 Eh
Thermal correction to Gibbs Free Energy 0.474942 Eh
Sum of electronic and zero-point Energies -2227.302568 Eh
Sum of electronic and thermal Energies -2227.266621 Eh
Sum of electronic and thermal Enthalpies -2227.265677 Eh
Sum of electronic and thermal Free Energies -2227.372673 Eh

IR spectrum

Selected frequency:

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