GENERAL INFO

Title: fluopyram_CONF122_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424183
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H11ClF6N2O
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: -1860.83336931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1782 4.1274 -2.7796 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5065 -143.5414 -156.8965 -21.7854 5.6913 7.0462

JOB |

Energies

Energy Value Units
SCF Done: -1860.83336931 Eh
Zero-point correction 0.252154 Eh
Thermal correction to Energy 0.274963 Eh
Thermal correction to Enthalpy 0.275907 Eh
Thermal correction to Gibbs Free Energy 0.196025 Eh
Sum of electronic and zero-point Energies -1860.581215 Eh
Sum of electronic and thermal Energies -1860.558407 Eh
Sum of electronic and thermal Enthalpies -1860.557463 Eh
Sum of electronic and thermal Free Energies -1860.637345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1782 4.1274 -2.7796 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5065 -143.5413 -156.8965 -21.7854 5.6913 7.0462

JOB |

Energies

Energy Value Units
SCF Done: -1860.83336931 Eh

Energy Value Units
HF -1860.8333693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1782 4.1274 -2.7796 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5065 -143.5414 -156.8965 -21.7854 5.6913 7.0462

JOB |

Energies

Energy Value Units
SCF Done: -1860.83336931 Eh

Energy Value Units
HF -1860.8333693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1782 4.1274 -2.7796 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5065 -143.5414 -156.8965 -21.7854 5.6913 7.0462

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.93004971 Eh

Energy Value Units
HF -1860.9300497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1390 4.0476 -2.7795 7.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6398 -143.1033 -155.9327 -21.2844 5.7824 6.8889

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