GENERAL INFO

Title: Chlorfluazuron_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344345
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3037.92768594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1258 1.9659 -1.1507 10.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6931 -219.4649 -227.5529 -19.9926 -2.0757 0.8852

JOB |

Energies

Energy Value Units
SCF Done: -3037.92768594 Eh
Zero-point correction 0.266115 Eh
Thermal correction to Energy 0.295745 Eh
Thermal correction to Enthalpy 0.296689 Eh
Thermal correction to Gibbs Free Energy 0.199953 Eh
Sum of electronic and zero-point Energies -3037.661571 Eh
Sum of electronic and thermal Energies -3037.631941 Eh
Sum of electronic and thermal Enthalpies -3037.630997 Eh
Sum of electronic and thermal Free Energies -3037.727733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1258 1.9659 -1.1507 10.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6931 -219.4649 -227.5529 -19.9926 -2.0757 0.8852

JOB |

Energies

Energy Value Units
SCF Done: -3037.92768594 Eh

Energy Value Units
HF -3037.9276859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1258 1.9659 -1.1507 10.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6931 -219.4649 -227.5529 -19.9926 -2.0757 0.8852

JOB |

Energies

Energy Value Units
SCF Done: -3037.92768594 Eh

Energy Value Units
HF -3037.9276859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1258 1.9659 -1.1507 10.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6931 -219.4649 -227.5529 -19.9926 -2.0757 0.8852

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3038.05726184 Eh

Energy Value Units
HF -3038.0572618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9653 1.8815 -1.1509 10.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6106 -217.7784 -226.4487 -19.4055 -2.0286 1.0009

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