GENERAL INFO

Title: Flupyradifurone_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353117
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: -1384.07954465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1870 -12.5874 4.5960 13.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0606 -163.3389 -107.3721 14.0416 15.2771 -8.4739

JOB |

Energies

Energy Value Units
SCF Done: -1384.07954465 Eh
Zero-point correction 0.221281 Eh
Thermal correction to Energy 0.238072 Eh
Thermal correction to Enthalpy 0.239017 Eh
Thermal correction to Gibbs Free Energy 0.173617 Eh
Sum of electronic and zero-point Energies -1383.858263 Eh
Sum of electronic and thermal Energies -1383.841472 Eh
Sum of electronic and thermal Enthalpies -1383.840528 Eh
Sum of electronic and thermal Free Energies -1383.905928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1870 -12.5874 4.5960 13.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0606 -163.3389 -107.3721 14.0416 15.2771 -8.4739

JOB |

Energies

Energy Value Units
SCF Done: -1384.07954465 Eh

Energy Value Units
HF -1384.0795446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1870 -12.5874 4.5960 13.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0606 -163.3389 -107.3721 14.0416 15.2771 -8.4739

JOB |

Energies

Energy Value Units
SCF Done: -1384.07954465 Eh

Energy Value Units
HF -1384.0795446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1870 -12.5874 4.5960 13.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0606 -163.3389 -107.3721 14.0416 15.2771 -8.4739

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1384.14530171 Eh

Energy Value Units
HF -1384.1453017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0633 -12.4691 4.4509 13.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6561 -162.2771 -107.0569 13.9563 15.0751 -8.3979

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