GENERAL INFO

Title: pyriofenone_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273573
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: -1589.38461046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1564 0.6594 2.3644 5.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9423 -145.3419 -158.3330 -9.6770 -5.5457 -10.4864

JOB |

Energies

Energy Value Units
SCF Done: -1589.38461046 Eh
Zero-point correction 0.352033 Eh
Thermal correction to Energy 0.378435 Eh
Thermal correction to Enthalpy 0.379379 Eh
Thermal correction to Gibbs Free Energy 0.293839 Eh
Sum of electronic and zero-point Energies -1589.032578 Eh
Sum of electronic and thermal Energies -1589.006176 Eh
Sum of electronic and thermal Enthalpies -1589.005232 Eh
Sum of electronic and thermal Free Energies -1589.090771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1564 0.6594 2.3644 5.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9423 -145.3419 -158.3330 -9.6771 -5.5457 -10.4864

JOB |

Energies

Energy Value Units
SCF Done: -1589.38461046 Eh

Energy Value Units
HF -1589.3846105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1564 0.6594 2.3645 5.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9423 -145.3419 -158.3330 -9.6770 -5.5458 -10.4864

JOB |

Energies

Energy Value Units
SCF Done: -1589.38461046 Eh

Energy Value Units
HF -1589.3846105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1564 0.6594 2.3644 5.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9423 -145.3419 -158.3330 -9.6771 -5.5457 -10.4864

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.46897248 Eh

Energy Value Units
HF -1589.4689725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2107 0.7314 2.4049 5.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3758 -145.2784 -157.9780 -8.8799 -4.9923 -10.2458

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