GENERAL INFO

Title: pyriofenone_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397249
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClNO5
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: -1589.38341174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5020 0.7462 -2.2430 5.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9456 -141.5851 -164.0435 -9.2118 -10.3749 10.3969

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Energies

Energy Value Units
SCF Done: -1589.38341174 Eh
Zero-point correction 0.352537 Eh
Thermal correction to Energy 0.378678 Eh
Thermal correction to Enthalpy 0.379622 Eh
Thermal correction to Gibbs Free Energy 0.295386 Eh
Sum of electronic and zero-point Energies -1589.030875 Eh
Sum of electronic and thermal Energies -1589.004734 Eh
Sum of electronic and thermal Enthalpies -1589.003790 Eh
Sum of electronic and thermal Free Energies -1589.088025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5020 0.7462 -2.2430 5.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9456 -141.5851 -164.0435 -9.2118 -10.3749 10.3969

JOB |

Energies

Energy Value Units
SCF Done: -1589.38341174 Eh

Energy Value Units
HF -1589.3834117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5020 0.7462 -2.2430 5.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9456 -141.5851 -164.0435 -9.2118 -10.3749 10.3969

JOB |

Energies

Energy Value Units
SCF Done: -1589.38341174 Eh

Energy Value Units
HF -1589.3834117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5020 0.7462 -2.2430 5.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9456 -141.5851 -164.0435 -9.2118 -10.3749 10.3969

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1589.46798818 Eh

Energy Value Units
HF -1589.4679882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5234 0.6262 -2.2990 6.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2981 -141.6710 -163.5642 -9.0987 -9.3650 9.9795

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