GENERAL INFO

Title: Teflubenzuron_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344233
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

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Energies

Energy Value Units
SCF Done: -2117.27808326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0757 1.5521 -0.1976 9.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7815 -155.2983 -154.4363 -8.1033 7.5966 4.7642

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Energies

Energy Value Units
SCF Done: -2117.27808326 Eh
Zero-point correction 0.182448 Eh
Thermal correction to Energy 0.203300 Eh
Thermal correction to Enthalpy 0.204244 Eh
Thermal correction to Gibbs Free Energy 0.129618 Eh
Sum of electronic and zero-point Energies -2117.095636 Eh
Sum of electronic and thermal Energies -2117.074783 Eh
Sum of electronic and thermal Enthalpies -2117.073839 Eh
Sum of electronic and thermal Free Energies -2117.148465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0757 1.5521 -0.1976 9.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7815 -155.2983 -154.4363 -8.1033 7.5966 4.7642

JOB |

Energies

Energy Value Units
SCF Done: -2117.27808326 Eh

Energy Value Units
HF -2117.2780833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0757 1.5521 -0.1976 9.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7815 -155.2983 -154.4363 -8.1033 7.5966 4.7642

JOB |

Energies

Energy Value Units
SCF Done: -2117.27808326 Eh

Energy Value Units
HF -2117.2780833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0757 1.5521 -0.1976 9.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7815 -155.2983 -154.4363 -8.1033 7.5966 4.7642

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2117.36988220 Eh

Energy Value Units
HF -2117.3698822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9062 1.4546 -0.2427 9.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1545 -154.3338 -153.6540 -7.8360 7.3922 4.7474

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