GENERAL INFO

Title: /GeomOpt_PBEPBE M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200011
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C21H26N2
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: -919.308776272 Eh

Energy Value Units
HF -919.3087763 Eh

JOB |

Energies

Energy Value Units
SCF Done: -924.214747470 Eh

Energy Value Units
HF -924.2147475 Eh

JOB |

Energies

Energy Value Units
SCF Done: -924.214747470 Eh

Energy Value Units
HF -924.2147475 Eh

JOB |

Energies

Energy Value Units
SCF Done: -924.221956021 Eh

JOB |

Energies

Energy Value Units
SCF Done: -924.221956021 Eh
Zero-point correction 0.401456 Eh
Thermal correction to Energy 0.426120 Eh
Thermal correction to Enthalpy 0.427064 Eh
Thermal correction to Gibbs Free Energy 0.345880 Eh
Sum of electronic and zero-point Energies -923.820500 Eh
Sum of electronic and thermal Energies -923.795836 Eh
Sum of electronic and thermal Enthalpies -923.794892 Eh
Sum of electronic and thermal Free Energies -923.876076 Eh

IR spectrum

Selected frequency:

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