GENERAL INFO

Title: Diflubenzuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344340
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9ClF2N2O2
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

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Energies

Energy Value Units
SCF Done: -1459.14021596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4569 -0.4626 -0.4177 8.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3445 -132.6903 -130.4366 -6.6557 -1.8328 -0.1359

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Energies

Energy Value Units
SCF Done: -1459.14021596 Eh
Zero-point correction 0.208782 Eh
Thermal correction to Energy 0.226610 Eh
Thermal correction to Enthalpy 0.227554 Eh
Thermal correction to Gibbs Free Energy 0.157300 Eh
Sum of electronic and zero-point Energies -1458.931434 Eh
Sum of electronic and thermal Energies -1458.913606 Eh
Sum of electronic and thermal Enthalpies -1458.912662 Eh
Sum of electronic and thermal Free Energies -1458.982916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4569 -0.4626 -0.4177 8.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3445 -132.6903 -130.4366 -6.6557 -1.8328 -0.1359

JOB |

Energies

Energy Value Units
SCF Done: -1459.14021596 Eh

Energy Value Units
HF -1459.140216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4569 -0.4626 -0.4177 8.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3445 -132.6903 -130.4366 -6.6557 -1.8328 -0.1359

JOB |

Energies

Energy Value Units
SCF Done: -1459.14021596 Eh

Energy Value Units
HF -1459.140216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4569 -0.4626 -0.4177 8.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3445 -132.6903 -130.4366 -6.6557 -1.8328 -0.1359

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1459.21344060 Eh

Energy Value Units
HF -1459.2134406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3705 -0.4617 -0.4230 8.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5994 -131.9201 -129.7515 -6.5094 -1.7617 -0.3880

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