GENERAL INFO

Title: fluopyram_CONF129_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424179
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: -1860.83334270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0659 4.2019 -2.9314 7.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5293 -143.2710 -156.9107 21.6755 -5.3176 6.7127

JOB |

Energies

Energy Value Units
SCF Done: -1860.83334270 Eh
Zero-point correction 0.252147 Eh
Thermal correction to Energy 0.274965 Eh
Thermal correction to Enthalpy 0.275909 Eh
Thermal correction to Gibbs Free Energy 0.195853 Eh
Sum of electronic and zero-point Energies -1860.581196 Eh
Sum of electronic and thermal Energies -1860.558377 Eh
Sum of electronic and thermal Enthalpies -1860.557433 Eh
Sum of electronic and thermal Free Energies -1860.637490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0659 4.2019 -2.9314 7.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5293 -143.2710 -156.9107 21.6755 -5.3176 6.7127

JOB |

Energies

Energy Value Units
SCF Done: -1860.83334270 Eh

Energy Value Units
HF -1860.8333427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0659 4.2019 -2.9314 7.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5293 -143.2710 -156.9107 21.6755 -5.3176 6.7127

JOB |

Energies

Energy Value Units
SCF Done: -1860.83334270 Eh

Energy Value Units
HF -1860.8333427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0659 4.2019 -2.9314 7.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5293 -143.2710 -156.9107 21.6755 -5.3176 6.7127

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.93003099 Eh

Energy Value Units
HF -1860.930031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0317 4.1222 -2.9253 7.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6231 -142.8343 -155.9461 21.1603 -5.4279 6.5682

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