GENERAL INFO

Title: fluopicolide_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397321
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl3F3N2O
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: -2403.59428403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8446 2.6395 6.9585 7.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7746 -144.7236 -158.2148 18.9527 5.6832 -6.7916

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Energies

Energy Value Units
SCF Done: -2403.59428403 Eh
Zero-point correction 0.199745 Eh
Thermal correction to Energy 0.220319 Eh
Thermal correction to Enthalpy 0.221263 Eh
Thermal correction to Gibbs Free Energy 0.146230 Eh
Sum of electronic and zero-point Energies -2403.394539 Eh
Sum of electronic and thermal Energies -2403.373965 Eh
Sum of electronic and thermal Enthalpies -2403.373021 Eh
Sum of electronic and thermal Free Energies -2403.448054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8446 2.6395 6.9585 7.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7746 -144.7236 -158.2148 18.9527 5.6832 -6.7916

JOB |

Energies

Energy Value Units
SCF Done: -2403.59428403 Eh

Energy Value Units
HF -2403.594284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8446 2.6395 6.9585 7.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7746 -144.7236 -158.2148 18.9527 5.6832 -6.7916

JOB |

Energies

Energy Value Units
SCF Done: -2403.59428403 Eh

Energy Value Units
HF -2403.594284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8446 2.6395 6.9585 7.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7746 -144.7236 -158.2148 18.9527 5.6832 -6.7916

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.67831207 Eh

Energy Value Units
HF -2403.6783121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7347 2.6323 6.8846 7.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9092 -144.1406 -157.3560 18.6331 5.6303 -6.8495

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