GENERAL INFO

Title: Chlorfluazuron_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344354
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

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2314 0.8986 -0.7067 8.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7629 -217.8365 -222.8803 -16.6226 2.0017 0.3391

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875823 Eh
Zero-point correction 0.266904 Eh
Thermal correction to Energy 0.296617 Eh
Thermal correction to Enthalpy 0.297561 Eh
Thermal correction to Gibbs Free Energy 0.198229 Eh
Sum of electronic and zero-point Energies -3037.641854 Eh
Sum of electronic and thermal Energies -3037.612141 Eh
Sum of electronic and thermal Enthalpies -3037.611197 Eh
Sum of electronic and thermal Free Energies -3037.710529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2314 0.8986 -0.7067 8.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7629 -217.8365 -222.8803 -16.6226 2.0018 0.3391

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875823 Eh

Energy Value Units
HF -3037.9087582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2314 0.8986 -0.7067 8.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7629 -217.8365 -222.8803 -16.6226 2.0018 0.3391

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875823 Eh

Energy Value Units
HF -3037.9087582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2314 0.8986 -0.7067 8.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7629 -217.8365 -222.8803 -16.6226 2.0018 0.3391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3038.04113981 Eh

Energy Value Units
HF -3038.0411398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0543 0.8707 -0.7061 8.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6032 -216.0692 -221.6709 -15.9335 1.9907 0.3891

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