GENERAL INFO

Title: Chlorfluazuron_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344356
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: -3037.90875037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2419 0.8383 -0.8402 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8842 -217.9227 -222.6933 -16.6791 1.9058 -0.2197

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875037 Eh
Zero-point correction 0.266898 Eh
Thermal correction to Energy 0.296619 Eh
Thermal correction to Enthalpy 0.297563 Eh
Thermal correction to Gibbs Free Energy 0.197972 Eh
Sum of electronic and zero-point Energies -3037.641852 Eh
Sum of electronic and thermal Energies -3037.612131 Eh
Sum of electronic and thermal Enthalpies -3037.611187 Eh
Sum of electronic and thermal Free Energies -3037.710778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2419 0.8383 -0.8402 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8842 -217.9227 -222.6933 -16.6791 1.9058 -0.2197

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875037 Eh

Energy Value Units
HF -3037.9087504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2419 0.8383 -0.8402 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8842 -217.9227 -222.6933 -16.6791 1.9058 -0.2197

JOB |

Energies

Energy Value Units
SCF Done: -3037.90875037 Eh

Energy Value Units
HF -3037.9087504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2419 0.8383 -0.8402 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8842 -217.9227 -222.6933 -16.6791 1.9058 -0.2197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3038.04117797 Eh

Energy Value Units
HF -3038.041178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0642 0.8116 -0.8359 8.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7192 -216.1509 -221.4893 -15.9819 1.8827 -0.2009

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