GENERAL INFO

Title: pyriofenone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397255
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

JOB |

Energies

Energy Value Units
SCF Done: -1589.36641829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1667 -0.0375 -1.8687 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7218 -146.7875 -159.0196 5.0329 -2.7696 7.3899

JOB |

Energies

Energy Value Units
SCF Done: -1589.36641829 Eh
Zero-point correction 0.352917 Eh
Thermal correction to Energy 0.379165 Eh
Thermal correction to Enthalpy 0.380109 Eh
Thermal correction to Gibbs Free Energy 0.295631 Eh
Sum of electronic and zero-point Energies -1589.013501 Eh
Sum of electronic and thermal Energies -1588.987253 Eh
Sum of electronic and thermal Enthalpies -1588.986309 Eh
Sum of electronic and thermal Free Energies -1589.070787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1667 -0.0375 -1.8687 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7218 -146.7875 -159.0196 5.0329 -2.7696 7.3899

JOB |

Energies

Energy Value Units
SCF Done: -1589.36641829 Eh

Energy Value Units
HF -1589.3664183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1667 -0.0375 -1.8687 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7218 -146.7875 -159.0196 5.0329 -2.7696 7.3899

JOB |

Energies

Energy Value Units
SCF Done: -1589.36641829 Eh

Energy Value Units
HF -1589.3664183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1667 -0.0375 -1.8687 4.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7218 -146.7875 -159.0196 5.0329 -2.7696 7.3899

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.45247819 Eh

Energy Value Units
HF -1589.4524782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1432 0.0365 -1.8707 4.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1117 -146.6800 -158.5677 4.4437 -2.3650 7.1459

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