GENERAL INFO

Title: pyrazoxyfen_CONF236_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377559
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H16Cl2N2O3
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: -2027.72807386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6501 10.2445 -2.4332 10.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2166 -164.7468 -173.7009 8.6584 13.1407 -0.8839

JOB |

Energies

Energy Value Units
SCF Done: -2027.72807386 Eh
Zero-point correction 0.320098 Eh
Thermal correction to Energy 0.344848 Eh
Thermal correction to Enthalpy 0.345792 Eh
Thermal correction to Gibbs Free Energy 0.263402 Eh
Sum of electronic and zero-point Energies -2027.407976 Eh
Sum of electronic and thermal Energies -2027.383226 Eh
Sum of electronic and thermal Enthalpies -2027.382282 Eh
Sum of electronic and thermal Free Energies -2027.464672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6501 10.2445 -2.4332 10.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2166 -164.7468 -173.7009 8.6584 13.1407 -0.8839

JOB |

Energies

Energy Value Units
SCF Done: -2027.72807386 Eh

Energy Value Units
HF -2027.7280739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6501 10.2445 -2.4332 10.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2166 -164.7468 -173.7009 8.6584 13.1407 -0.8839

JOB |

Energies

Energy Value Units
SCF Done: -2027.72807386 Eh

Energy Value Units
HF -2027.7280739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6501 10.2445 -2.4332 10.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2166 -164.7468 -173.7009 8.6584 13.1407 -0.8839

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2027.81418389 Eh

Energy Value Units
HF -2027.8141839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6625 10.2022 -2.4659 10.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8613 -164.2479 -173.3392 8.5593 12.9408 -0.8298

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