GENERAL INFO

Title: pyrisoxazole_RR_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214259
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C16H17ClN2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1265.09569444 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1265.09569444 Eh
Zero-point correction 0.300283 Eh
Thermal correction to Energy 0.317446 Eh
Thermal correction to Enthalpy 0.318390 Eh
Thermal correction to Gibbs Free Energy 0.254169 Eh
Sum of electronic and zero-point Energies -1264.795411 Eh
Sum of electronic and thermal Energies -1264.778249 Eh
Sum of electronic and thermal Enthalpies -1264.777305 Eh
Sum of electronic and thermal Free Energies -1264.841526 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1265.09569444 Eh

Energy Value Units
HF -1265.0956944 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1265.09569444 Eh

Energy Value Units
HF -1265.0956944 Eh

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1265.15421580 Eh

Energy Value Units
HF -1265.1542158 Eh

Report data Creative Commons License
This HTML file Creative Commons License