GENERAL INFO

Title: /GeomOpt_PBEPBE M11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200001
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C19H29Cl2NRu
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UAHF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1803.66192700 Eh

Energy Value Units
HF -1803.661927 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.92075124 Eh

Energy Value Units
HF -1809.9207512 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.92075124 Eh

Energy Value Units
HF -1809.9207512 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.95026575 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1809.95026575 Eh
Zero-point correction 0.421950 Eh
Thermal correction to Energy 0.449336 Eh
Thermal correction to Enthalpy 0.450281 Eh
Thermal correction to Gibbs Free Energy 0.368105 Eh
Sum of electronic and zero-point Energies -1809.528315 Eh
Sum of electronic and thermal Energies -1809.500929 Eh
Sum of electronic and thermal Enthalpies -1809.499985 Eh
Sum of electronic and thermal Free Energies -1809.582161 Eh

IR spectrum

Selected frequency:

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