GENERAL INFO

Title: Chlorfluazuron_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344353
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: -3037.90875106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2512 0.8812 -0.7665 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0099 -217.8060 -222.8089 16.6365 -1.9605 0.0907

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875106 Eh
Zero-point correction 0.266878 Eh
Thermal correction to Energy 0.295673 Eh
Thermal correction to Enthalpy 0.296617 Eh
Thermal correction to Gibbs Free Energy 0.201049 Eh
Sum of electronic and zero-point Energies -3037.641873 Eh
Sum of electronic and thermal Energies -3037.613078 Eh
Sum of electronic and thermal Enthalpies -3037.612134 Eh
Sum of electronic and thermal Free Energies -3037.707702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2512 0.8812 -0.7665 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0099 -217.8060 -222.8089 16.6365 -1.9605 0.0907

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875106 Eh

Energy Value Units
HF -3037.9087511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2512 0.8812 -0.7665 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0099 -217.8060 -222.8089 16.6365 -1.9605 0.0907

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875106 Eh

Energy Value Units
HF -3037.9087511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2512 0.8812 -0.7665 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0099 -217.8060 -222.8089 16.6365 -1.9605 0.0907

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3038.04115385 Eh

Energy Value Units
HF -3038.0411538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0706 0.8536 -0.7648 8.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8020 -216.0357 -221.6044 15.9396 -1.9393 0.1278

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