GENERAL INFO

Title: dichlofluanid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400531
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2FN2O2S2
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: -2426.39668531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7527 3.5855 -3.9018 8.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4400 -138.3102 -129.4003 -1.3524 6.0718 7.3111

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Energies

Energy Value Units
SCF Done: -2426.39668531 Eh
Zero-point correction 0.200878 Eh
Thermal correction to Energy 0.219883 Eh
Thermal correction to Enthalpy 0.220827 Eh
Thermal correction to Gibbs Free Energy 0.152267 Eh
Sum of electronic and zero-point Energies -2426.195807 Eh
Sum of electronic and thermal Energies -2426.176802 Eh
Sum of electronic and thermal Enthalpies -2426.175858 Eh
Sum of electronic and thermal Free Energies -2426.244418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7527 3.5855 -3.9018 8.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4400 -138.3102 -129.4003 -1.3524 6.0718 7.3111

JOB |

Energies

Energy Value Units
SCF Done: -2426.39668531 Eh

Energy Value Units
HF -2426.3966853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7527 3.5855 -3.9018 8.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4400 -138.3102 -129.4003 -1.3524 6.0718 7.3111

JOB |

Energies

Energy Value Units
SCF Done: -2426.39668531 Eh

Energy Value Units
HF -2426.3966853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7527 3.5855 -3.9018 8.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4400 -138.3102 -129.4003 -1.3524 6.0718 7.3111

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2426.51885893 Eh

Energy Value Units
HF -2426.5188589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6720 3.4296 -3.7171 8.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1213 -137.0163 -128.6631 -1.0797 5.9778 7.2157

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