GENERAL INFO

Title: Chlorfluazuron_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344348
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H9Cl3F5N3O3
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: -3037.93760235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0010 1.7678 0.0224 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0766 -221.9708 -224.0648 13.6188 -11.4235 -3.3532

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Energies

Energy Value Units
SCF Done: -3037.93760235 Eh
Zero-point correction 0.266116 Eh
Thermal correction to Energy 0.295827 Eh
Thermal correction to Enthalpy 0.296772 Eh
Thermal correction to Gibbs Free Energy 0.199227 Eh
Sum of electronic and zero-point Energies -3037.671486 Eh
Sum of electronic and thermal Energies -3037.641775 Eh
Sum of electronic and thermal Enthalpies -3037.640831 Eh
Sum of electronic and thermal Free Energies -3037.738375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0010 1.7678 0.0224 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0765 -221.9708 -224.0648 13.6188 -11.4235 -3.3532

JOB |

Energies

Energy Value Units
SCF Done: -3037.93760235 Eh

Energy Value Units
HF -3037.9376024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0010 1.7678 0.0224 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0766 -221.9708 -224.0648 13.6188 -11.4235 -3.3532

JOB |

Energies

Energy Value Units
SCF Done: -3037.93760235 Eh

Energy Value Units
HF -3037.9376023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0010 1.7678 0.0224 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0766 -221.9708 -224.0648 13.6188 -11.4235 -3.3532

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3038.06771761 Eh

Energy Value Units
HF -3038.0677176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8470 1.6953 0.0674 9.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9544 -220.2794 -222.9491 13.0050 -11.0445 -3.4199

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