GENERAL INFO

Title: pyrisoxazole_RR_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214268
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

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Energies

Energy Value Units
SCF Done: -1265.07096474 Eh

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Energies

Energy Value Units
SCF Done: -1265.07096474 Eh
Zero-point correction 0.299974 Eh
Thermal correction to Energy 0.317305 Eh
Thermal correction to Enthalpy 0.318249 Eh
Thermal correction to Gibbs Free Energy 0.253652 Eh
Sum of electronic and zero-point Energies -1264.770991 Eh
Sum of electronic and thermal Energies -1264.753660 Eh
Sum of electronic and thermal Enthalpies -1264.752716 Eh
Sum of electronic and thermal Free Energies -1264.817313 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1265.07096474 Eh

Energy Value Units
HF -1265.0709647 Eh

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Energies

Energy Value Units
SCF Done: -1265.07096474 Eh

Energy Value Units
HF -1265.0709647 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1265.13115494 Eh

Energy Value Units
HF -1265.1311549 Eh

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