GENERAL INFO

Title: pefurazoate_CONF890_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213396
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C18H23N3O4
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: -1165.25850162 Eh

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Energies

Energy Value Units
SCF Done: -1165.25850162 Eh
Zero-point correction 0.394728 Eh
Thermal correction to Energy 0.419390 Eh
Thermal correction to Enthalpy 0.420334 Eh
Thermal correction to Gibbs Free Energy 0.336486 Eh
Sum of electronic and zero-point Energies -1164.863774 Eh
Sum of electronic and thermal Energies -1164.839112 Eh
Sum of electronic and thermal Enthalpies -1164.838168 Eh
Sum of electronic and thermal Free Energies -1164.922015 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -1165.25850162 Eh

Energy Value Units
HF -1165.2585016 Eh

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Energies

Energy Value Units
SCF Done: -1165.25850162 Eh

Energy Value Units
HF -1165.2585016 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1165.33946955 Eh

Energy Value Units
HF -1165.3394695 Eh

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