GENERAL INFO

Title: florpyrauxifen_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244903
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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: -1955.84393851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1130 -1.0310 -1.2837 1.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0733 -118.4377 -137.4938 -15.4503 -18.0524 -3.6446

JOB |

Energies

Energy Value Units
SCF Done: -1955.84393851 Eh
Zero-point correction 0.195375 Eh
Thermal correction to Energy 0.215977 Eh
Thermal correction to Enthalpy 0.216921 Eh
Thermal correction to Gibbs Free Energy 0.143906 Eh
Sum of electronic and zero-point Energies -1955.648564 Eh
Sum of electronic and thermal Energies -1955.627962 Eh
Sum of electronic and thermal Enthalpies -1955.627018 Eh
Sum of electronic and thermal Free Energies -1955.700032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1130 -1.0310 -1.2837 1.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0733 -118.4377 -137.4938 -15.4503 -18.0524 -3.6446

JOB |

Energies

Energy Value Units
SCF Done: -1955.84393851 Eh

Energy Value Units
HF -1955.8439385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1130 -1.0310 -1.2837 1.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0733 -118.4377 -137.4938 -15.4503 -18.0524 -3.6446

JOB |

Energies

Energy Value Units
SCF Done: -1955.84393851 Eh

Energy Value Units
HF -1955.8439385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1130 -1.0310 -1.2837 1.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0733 -118.4377 -137.4938 -15.4503 -18.0524 -3.6446

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1955.92514986 Eh

Energy Value Units
HF -1955.9251499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9749 -1.2518 -1.3582 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2664 -117.8436 -137.0024 -14.7141 -17.9096 -3.5992

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