GENERAL INFO

Title: fenquinotrione_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377630
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17ClN2O5
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: -1794.87573515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 -2.2846 2.0233 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5013 -166.8302 -182.5224 -29.9445 23.6300 0.2223

JOB |

Energies

Energy Value Units
SCF Done: -1794.87573515 Eh
Zero-point correction 0.351592 Eh
Thermal correction to Energy 0.376951 Eh
Thermal correction to Enthalpy 0.377895 Eh
Thermal correction to Gibbs Free Energy 0.293627 Eh
Sum of electronic and zero-point Energies -1794.524143 Eh
Sum of electronic and thermal Energies -1794.498784 Eh
Sum of electronic and thermal Enthalpies -1794.497840 Eh
Sum of electronic and thermal Free Energies -1794.582108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 -2.2846 2.0233 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5013 -166.8302 -182.5224 -29.9445 23.6300 0.2223

JOB |

Energies

Energy Value Units
SCF Done: -1794.87573515 Eh

Energy Value Units
HF -1794.8757351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 -2.2846 2.0233 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5013 -166.8302 -182.5224 -29.9445 23.6300 0.2223

JOB |

Energies

Energy Value Units
SCF Done: -1794.87573515 Eh

Energy Value Units
HF -1794.8757351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 -2.2846 2.0233 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5013 -166.8302 -182.5224 -29.9445 23.6300 0.2223

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.97178953 Eh

Energy Value Units
HF -1794.9717895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4461 -2.3710 2.0465 4.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9268 -166.5120 -181.9416 -29.5100 22.6845 0.0211

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