GENERAL INFO

Title: fluazinam_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424227
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2537.52097344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 1.1829 0.5758 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9675 -189.5847 -184.0862 10.6208 -3.4085 6.4092

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Energies

Energy Value Units
SCF Done: -2537.52097344 Eh
Zero-point correction 0.178754 Eh
Thermal correction to Energy 0.203810 Eh
Thermal correction to Enthalpy 0.204754 Eh
Thermal correction to Gibbs Free Energy 0.120329 Eh
Sum of electronic and zero-point Energies -2537.342219 Eh
Sum of electronic and thermal Energies -2537.317164 Eh
Sum of electronic and thermal Enthalpies -2537.316220 Eh
Sum of electronic and thermal Free Energies -2537.400644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 1.1829 0.5758 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9675 -189.5847 -184.0862 10.6208 -3.4085 6.4092

JOB |

Energies

Energy Value Units
SCF Done: -2537.52097344 Eh

Energy Value Units
HF -2537.5209734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 1.1829 0.5758 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9675 -189.5847 -184.0862 10.6208 -3.4085 6.4092

JOB |

Energies

Energy Value Units
SCF Done: -2537.52097344 Eh

Energy Value Units
HF -2537.5209734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 1.1829 0.5758 1.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9675 -189.5847 -184.0862 10.6208 -3.4085 6.4092

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2537.64202054 Eh

Energy Value Units
HF -2537.6420205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5641 1.1735 0.5373 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5812 -188.0303 -182.5035 10.5293 -3.1578 6.3707

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