GENERAL INFO

Title: fluazinam_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424224
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: -2537.51282224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 1.2100 0.6146 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0769 -190.5300 -184.3033 11.4024 -4.5042 6.7838

JOB |

Energies

Energy Value Units
SCF Done: -2537.51282224 Eh
Zero-point correction 0.178507 Eh
Thermal correction to Energy 0.203555 Eh
Thermal correction to Enthalpy 0.204499 Eh
Thermal correction to Gibbs Free Energy 0.119633 Eh
Sum of electronic and zero-point Energies -2537.334315 Eh
Sum of electronic and thermal Energies -2537.309267 Eh
Sum of electronic and thermal Enthalpies -2537.308323 Eh
Sum of electronic and thermal Free Energies -2537.393189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 1.2100 0.6146 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0769 -190.5300 -184.3033 11.4023 -4.5042 6.7838

JOB |

Energies

Energy Value Units
SCF Done: -2537.51282224 Eh

Energy Value Units
HF -2537.5128222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 1.2100 0.6146 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0769 -190.5300 -184.3033 11.4023 -4.5042 6.7838

JOB |

Energies

Energy Value Units
SCF Done: -2537.51282224 Eh

Energy Value Units
HF -2537.5128222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 1.2100 0.6146 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0769 -190.5300 -184.3033 11.4023 -4.5042 6.7838

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2537.63334864 Eh

Energy Value Units
HF -2537.6333486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4934 1.2095 0.5800 1.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7579 -189.0074 -182.7212 11.3349 -4.2391 6.7386

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