GENERAL INFO

Title: pyrisoxazole_RR_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214250
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1265.09156631 Eh

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Energies

Energy Value Units
SCF Done: -1265.09156631 Eh
Zero-point correction 0.300398 Eh
Thermal correction to Energy 0.317610 Eh
Thermal correction to Enthalpy 0.318554 Eh
Thermal correction to Gibbs Free Energy 0.253622 Eh
Sum of electronic and zero-point Energies -1264.791169 Eh
Sum of electronic and thermal Energies -1264.773956 Eh
Sum of electronic and thermal Enthalpies -1264.773012 Eh
Sum of electronic and thermal Free Energies -1264.837945 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1265.09156631 Eh

Energy Value Units
HF -1265.0915663 Eh

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Energies

Energy Value Units
SCF Done: -1265.09156631 Eh

Energy Value Units
HF -1265.0915663 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1265.14966496 Eh

Energy Value Units
HF -1265.149665 Eh

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