GENERAL INFO

Title: Flupyradifurone_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353114
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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: -1384.07984024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9330 4.0728 2.6487 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2786 -149.6969 -111.4449 31.9700 10.5152 -3.6688

JOB |

Energies

Energy Value Units
SCF Done: -1384.07984024 Eh
Zero-point correction 0.221150 Eh
Thermal correction to Energy 0.237973 Eh
Thermal correction to Enthalpy 0.238917 Eh
Thermal correction to Gibbs Free Energy 0.172872 Eh
Sum of electronic and zero-point Energies -1383.858691 Eh
Sum of electronic and thermal Energies -1383.841867 Eh
Sum of electronic and thermal Enthalpies -1383.840923 Eh
Sum of electronic and thermal Free Energies -1383.906968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9330 4.0728 2.6487 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2786 -149.6969 -111.4449 31.9700 10.5152 -3.6688

JOB |

Energies

Energy Value Units
SCF Done: -1384.07984024 Eh

Energy Value Units
HF -1384.0798402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9330 4.0728 2.6487 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2786 -149.6969 -111.4449 31.9700 10.5152 -3.6688

JOB |

Energies

Energy Value Units
SCF Done: -1384.07984024 Eh

Energy Value Units
HF -1384.0798402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9330 4.0728 2.6487 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2786 -149.6969 -111.4449 31.9700 10.5152 -3.6688

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1384.14557478 Eh

Energy Value Units
HF -1384.1455748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9579 4.1159 2.6943 5.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1482 -148.2833 -111.0184 31.6299 10.4653 -3.7978

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