GENERAL INFO

Title: fluazinam_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424226
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: -2537.51368005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 1.8904 0.0336 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6235 -195.4587 -182.2402 -7.4166 1.9076 6.8658

JOB |

Energies

Energy Value Units
SCF Done: -2537.51368005 Eh
Zero-point correction 0.178458 Eh
Thermal correction to Energy 0.203311 Eh
Thermal correction to Enthalpy 0.204256 Eh
Thermal correction to Gibbs Free Energy 0.120887 Eh
Sum of electronic and zero-point Energies -2537.335222 Eh
Sum of electronic and thermal Energies -2537.310369 Eh
Sum of electronic and thermal Enthalpies -2537.309424 Eh
Sum of electronic and thermal Free Energies -2537.392793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 1.8904 0.0336 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6235 -195.4587 -182.2402 -7.4167 1.9076 6.8658

JOB |

Energies

Energy Value Units
SCF Done: -2537.51368005 Eh

Energy Value Units
HF -2537.51368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 1.8904 0.0336 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6235 -195.4587 -182.2402 -7.4166 1.9076 6.8658

JOB |

Energies

Energy Value Units
SCF Done: -2537.51368005 Eh

Energy Value Units
HF -2537.51368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 1.8904 0.0336 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6235 -195.4587 -182.2402 -7.4166 1.9076 6.8658

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2537.63411607 Eh

Energy Value Units
HF -2537.6341161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1450 1.8449 0.0043 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4545 -193.7104 -180.8373 -7.3834 1.7348 6.8201

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