GENERAL INFO

Title: /GeomOpt_PBEPBE M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200009
Program: Gaussian 16 ES64L-G16RevB.01
Author: Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula: C18H27N
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: -751.785131516 Eh

Energy Value Units
HF -751.7851315 Eh

JOB |

Energies

Energy Value Units
SCF Done: -755.882724027 Eh

Energy Value Units
HF -755.882724 Eh

JOB |

Energies

Energy Value Units
SCF Done: -755.882724027 Eh

Energy Value Units
HF -755.882724 Eh

JOB |

Energies

Energy Value Units
SCF Done: -755.889241740 Eh

JOB |

Energies

Energy Value Units
SCF Done: -755.889241740 Eh
Zero-point correction 0.392184 Eh
Thermal correction to Energy 0.413310 Eh
Thermal correction to Enthalpy 0.414254 Eh
Thermal correction to Gibbs Free Energy 0.344753 Eh
Sum of electronic and zero-point Energies -755.497058 Eh
Sum of electronic and thermal Energies -755.475932 Eh
Sum of electronic and thermal Enthalpies -755.474987 Eh
Sum of electronic and thermal Free Energies -755.544489 Eh

IR spectrum

Selected frequency:

Report data Creative Commons License
This HTML file Creative Commons License