GENERAL INFO

Title: pyrazoxyfen_CONF232_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377562
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: -2027.72807375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6546 10.2455 -2.4331 10.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2221 -164.7392 -173.6945 8.6477 13.1324 -0.8739

JOB |

Energies

Energy Value Units
SCF Done: -2027.72807375 Eh
Zero-point correction 0.320096 Eh
Thermal correction to Energy 0.344847 Eh
Thermal correction to Enthalpy 0.345791 Eh
Thermal correction to Gibbs Free Energy 0.263400 Eh
Sum of electronic and zero-point Energies -2027.407978 Eh
Sum of electronic and thermal Energies -2027.383227 Eh
Sum of electronic and thermal Enthalpies -2027.382282 Eh
Sum of electronic and thermal Free Energies -2027.464673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6546 10.2455 -2.4331 10.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2221 -164.7392 -173.6945 8.6477 13.1324 -0.8739

JOB |

Energies

Energy Value Units
SCF Done: -2027.72807375 Eh

Energy Value Units
HF -2027.7280737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6546 10.2455 -2.4331 10.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2221 -164.7392 -173.6945 8.6477 13.1324 -0.8739

JOB |

Energies

Energy Value Units
SCF Done: -2027.72807375 Eh

Energy Value Units
HF -2027.7280737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6546 10.2455 -2.4331 10.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2221 -164.7392 -173.6945 8.6477 13.1324 -0.8739

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2027.81418221 Eh

Energy Value Units
HF -2027.8141822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6671 10.2032 -2.4658 10.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8670 -164.2404 -173.3327 8.5487 12.9327 -0.8200

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