GENERAL INFO

Title: florpyrauxifen_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378113
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: -1955.84347956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2987 -3.3235 1.7873 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1273 -135.0642 -130.7624 18.6815 1.6368 5.1571

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Energies

Energy Value Units
SCF Done: -1955.84347956 Eh
Zero-point correction 0.195452 Eh
Thermal correction to Energy 0.216034 Eh
Thermal correction to Enthalpy 0.216978 Eh
Thermal correction to Gibbs Free Energy 0.144242 Eh
Sum of electronic and zero-point Energies -1955.648027 Eh
Sum of electronic and thermal Energies -1955.627446 Eh
Sum of electronic and thermal Enthalpies -1955.626501 Eh
Sum of electronic and thermal Free Energies -1955.699237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2987 -3.3235 1.7873 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1273 -135.0642 -130.7624 18.6815 1.6368 5.1571

JOB |

Energies

Energy Value Units
SCF Done: -1955.84347956 Eh

Energy Value Units
HF -1955.8434796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2987 -3.3235 1.7873 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1273 -135.0642 -130.7624 18.6815 1.6368 5.1571

JOB |

Energies

Energy Value Units
SCF Done: -1955.84347956 Eh

Energy Value Units
HF -1955.8434796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2987 -3.3235 1.7873 5.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1273 -135.0642 -130.7624 18.6815 1.6368 5.1571

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1955.92466791 Eh

Energy Value Units
HF -1955.9246679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2005 -3.6119 1.7890 5.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1258 -134.5737 -130.2120 18.1031 1.3395 5.2551

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