GENERAL INFO

Title: pyriofenone_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273569
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1589.37858000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7241 2.4089 -0.3237 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1600 -152.3596 -150.8121 -8.7605 -19.8002 11.6381

JOB |

Energies

Energy Value Units
SCF Done: -1589.37858000 Eh
Zero-point correction 0.351851 Eh
Thermal correction to Energy 0.378144 Eh
Thermal correction to Enthalpy 0.379088 Eh
Thermal correction to Gibbs Free Energy 0.294101 Eh
Sum of electronic and zero-point Energies -1589.026729 Eh
Sum of electronic and thermal Energies -1589.000436 Eh
Sum of electronic and thermal Enthalpies -1588.999492 Eh
Sum of electronic and thermal Free Energies -1589.084479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7241 2.4089 -0.3237 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1600 -152.3596 -150.8121 -8.7605 -19.8002 11.6381

JOB |

Energies

Energy Value Units
SCF Done: -1589.37858000 Eh

Energy Value Units
HF -1589.37858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7241 2.4089 -0.3237 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1600 -152.3596 -150.8121 -8.7605 -19.8002 11.6381

JOB |

Energies

Energy Value Units
SCF Done: -1589.37858000 Eh

Energy Value Units
HF -1589.37858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7241 2.4089 -0.3237 6.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1600 -152.3596 -150.8121 -8.7605 -19.8002 11.6381

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.46231494 Eh

Energy Value Units
HF -1589.4623149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7485 2.2970 -0.4967 6.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1950 -152.2956 -150.6155 -8.8184 -18.6997 11.4568

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