GENERAL INFO

Title: fluopicolide_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273627
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: -2403.59428361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 2.6346 7.0915 8.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9861 -144.8075 -158.3976 -18.6552 -4.8136 -6.7038

JOB |

Energies

Energy Value Units
SCF Done: -2403.59428361 Eh
Zero-point correction 0.199708 Eh
Thermal correction to Energy 0.219395 Eh
Thermal correction to Enthalpy 0.220340 Eh
Thermal correction to Gibbs Free Energy 0.148195 Eh
Sum of electronic and zero-point Energies -2403.394575 Eh
Sum of electronic and thermal Energies -2403.374888 Eh
Sum of electronic and thermal Enthalpies -2403.373944 Eh
Sum of electronic and thermal Free Energies -2403.446088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 2.6346 7.0915 8.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9861 -144.8075 -158.3976 -18.6552 -4.8136 -6.7038

JOB |

Energies

Energy Value Units
SCF Done: -2403.59428361 Eh

Energy Value Units
HF -2403.5942836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 2.6346 7.0915 8.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9861 -144.8075 -158.3976 -18.6552 -4.8136 -6.7038

JOB |

Energies

Energy Value Units
SCF Done: -2403.59428361 Eh

Energy Value Units
HF -2403.5942836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 2.6346 7.0915 8.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9861 -144.8075 -158.3976 -18.6552 -4.8136 -6.7038

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2403.67826185 Eh

Energy Value Units
HF -2403.6782618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7739 2.6174 7.0061 7.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1792 -144.2479 -157.5238 -18.3901 -4.8180 -6.7625

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