GENERAL INFO

Title: Chlorfluazuron_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344347
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

JOB |

Energies

Energy Value Units
SCF Done: -3037.93763761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8647 1.8796 -0.9679 10.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4743 -219.5116 -226.7329 -19.9800 -1.3852 1.1984

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Energies

Energy Value Units
SCF Done: -3037.93763761 Eh
Zero-point correction 0.266243 Eh
Thermal correction to Energy 0.295939 Eh
Thermal correction to Enthalpy 0.296883 Eh
Thermal correction to Gibbs Free Energy 0.199054 Eh
Sum of electronic and zero-point Energies -3037.671395 Eh
Sum of electronic and thermal Energies -3037.641698 Eh
Sum of electronic and thermal Enthalpies -3037.640754 Eh
Sum of electronic and thermal Free Energies -3037.738583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8647 1.8796 -0.9679 10.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4743 -219.5116 -226.7329 -19.9800 -1.3852 1.1984

JOB |

Energies

Energy Value Units
SCF Done: -3037.93763761 Eh

Energy Value Units
HF -3037.9376376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8647 1.8796 -0.9679 10.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4743 -219.5116 -226.7329 -19.9800 -1.3852 1.1984

JOB |

Energies

Energy Value Units
SCF Done: -3037.93763761 Eh

Energy Value Units
HF -3037.9376376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8647 1.8796 -0.9679 10.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4743 -219.5116 -226.7329 -19.9800 -1.3852 1.1984

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3038.06771480 Eh

Energy Value Units
HF -3038.0677148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7049 1.8085 -0.9711 9.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4405 -217.7993 -225.6069 -19.3552 -1.3166 1.3032

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