GENERAL INFO

Title: Chlorfluazuron_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344349
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: -3037.93768335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8774 1.8971 -1.0138 10.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7631 -219.4513 -226.6711 -19.9330 -2.0311 1.1804

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Energies

Energy Value Units
SCF Done: -3037.93768335 Eh
Zero-point correction 0.266206 Eh
Thermal correction to Energy 0.295899 Eh
Thermal correction to Enthalpy 0.296843 Eh
Thermal correction to Gibbs Free Energy 0.199211 Eh
Sum of electronic and zero-point Energies -3037.671478 Eh
Sum of electronic and thermal Energies -3037.641785 Eh
Sum of electronic and thermal Enthalpies -3037.640841 Eh
Sum of electronic and thermal Free Energies -3037.738472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8774 1.8971 -1.0138 10.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7631 -219.4513 -226.6711 -19.9330 -2.0311 1.1804

JOB |

Energies

Energy Value Units
SCF Done: -3037.93768335 Eh

Energy Value Units
HF -3037.9376834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8774 1.8971 -1.0138 10.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7631 -219.4513 -226.6711 -19.9330 -2.0311 1.1804

JOB |

Energies

Energy Value Units
SCF Done: -3037.93768335 Eh

Energy Value Units
HF -3037.9376834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8774 1.8971 -1.0138 10.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7631 -219.4513 -226.6711 -19.9330 -2.0311 1.1804

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3038.06776454 Eh

Energy Value Units
HF -3038.0677645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7151 1.8261 -1.0161 9.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6973 -217.7461 -225.5442 -19.3036 -1.9460 1.2943

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