GENERAL INFO

Title: fluazinam_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424225
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H4Cl2F6N4O4
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: -2537.51367253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 2.0176 -0.0781 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0937 -195.7392 -181.9965 -8.2771 2.7370 6.8783

JOB |

Energies

Energy Value Units
SCF Done: -2537.51367253 Eh
Zero-point correction 0.178497 Eh
Thermal correction to Energy 0.203353 Eh
Thermal correction to Enthalpy 0.204297 Eh
Thermal correction to Gibbs Free Energy 0.120801 Eh
Sum of electronic and zero-point Energies -2537.335176 Eh
Sum of electronic and thermal Energies -2537.310320 Eh
Sum of electronic and thermal Enthalpies -2537.309376 Eh
Sum of electronic and thermal Free Energies -2537.392872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 2.0176 -0.0781 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0937 -195.7393 -181.9965 -8.2771 2.7370 6.8783

JOB |

Energies

Energy Value Units
SCF Done: -2537.51367253 Eh

Energy Value Units
HF -2537.5136725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 2.0176 -0.0781 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0937 -195.7392 -181.9965 -8.2771 2.7370 6.8783

JOB |

Energies

Energy Value Units
SCF Done: -2537.51367253 Eh

Energy Value Units
HF -2537.5136725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 2.0176 -0.0781 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0937 -195.7392 -181.9965 -8.2771 2.7370 6.8783

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2537.63407613 Eh

Energy Value Units
HF -2537.6340761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1017 1.9687 -0.1062 1.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9738 -193.9862 -180.5967 -8.2259 2.5556 6.8312

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