GENERAL INFO

Title: Teflubenzuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344235
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: -2117.28013070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5364 -1.0730 0.0443 9.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5687 -162.1439 -148.9452 7.7655 0.1826 -1.9746

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Energies

Energy Value Units
SCF Done: -2117.28013070 Eh
Zero-point correction 0.182965 Eh
Thermal correction to Energy 0.203727 Eh
Thermal correction to Enthalpy 0.204671 Eh
Thermal correction to Gibbs Free Energy 0.130650 Eh
Sum of electronic and zero-point Energies -2117.097166 Eh
Sum of electronic and thermal Energies -2117.076404 Eh
Sum of electronic and thermal Enthalpies -2117.075460 Eh
Sum of electronic and thermal Free Energies -2117.149481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5364 -1.0730 0.0443 9.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5687 -162.1439 -148.9452 7.7655 0.1826 -1.9746

JOB |

Energies

Energy Value Units
SCF Done: -2117.28013070 Eh

Energy Value Units
HF -2117.2801307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5364 -1.0730 0.0443 9.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5687 -162.1439 -148.9452 7.7655 0.1826 -1.9746

JOB |

Energies

Energy Value Units
SCF Done: -2117.28013070 Eh

Energy Value Units
HF -2117.2801307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5364 -1.0730 0.0443 9.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5687 -162.1439 -148.9452 7.7655 0.1826 -1.9746

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2117.37211403 Eh

Energy Value Units
HF -2117.372114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3738 -0.9403 0.0721 9.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9371 -161.1882 -148.0365 7.8267 0.1771 -2.1711

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