GENERAL INFO

Title: Teflubenzuron_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344234
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H6Cl2F4N2O2
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: -2117.27795695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9887 1.6200 -0.3023 9.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9507 -152.7247 -157.0922 6.1492 -9.1215 4.1459

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Energies

Energy Value Units
SCF Done: -2117.27795695 Eh
Zero-point correction 0.182357 Eh
Thermal correction to Energy 0.203274 Eh
Thermal correction to Enthalpy 0.204219 Eh
Thermal correction to Gibbs Free Energy 0.129016 Eh
Sum of electronic and zero-point Energies -2117.095600 Eh
Sum of electronic and thermal Energies -2117.074683 Eh
Sum of electronic and thermal Enthalpies -2117.073738 Eh
Sum of electronic and thermal Free Energies -2117.148941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9887 1.6200 -0.3023 9.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9507 -152.7247 -157.0922 6.1492 -9.1215 4.1459

JOB |

Energies

Energy Value Units
SCF Done: -2117.27795695 Eh

Energy Value Units
HF -2117.277957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9887 1.6200 -0.3023 9.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9507 -152.7247 -157.0922 6.1492 -9.1215 4.1459

JOB |

Energies

Energy Value Units
SCF Done: -2117.27795695 Eh

Energy Value Units
HF -2117.277957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9887 1.6200 -0.3023 9.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9507 -152.7247 -157.0922 6.1492 -9.1215 4.1459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2117.36978942 Eh

Energy Value Units
HF -2117.3697894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8193 1.5361 -0.3221 8.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3223 -152.1172 -155.9451 5.8723 -8.9259 4.2551

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