GENERAL INFO

Title: Teflubenzuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344237
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H6Cl2F4N2O2
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: -2117.25959476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5371 -0.5627 -0.0863 7.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9115 -158.6856 -148.5729 4.8324 0.4101 -1.4169

JOB |

Energies

Energy Value Units
SCF Done: -2117.25959476 Eh
Zero-point correction 0.183494 Eh
Thermal correction to Energy 0.204271 Eh
Thermal correction to Enthalpy 0.205215 Eh
Thermal correction to Gibbs Free Energy 0.130522 Eh
Sum of electronic and zero-point Energies -2117.076101 Eh
Sum of electronic and thermal Energies -2117.055324 Eh
Sum of electronic and thermal Enthalpies -2117.054380 Eh
Sum of electronic and thermal Free Energies -2117.129072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5371 -0.5627 -0.0863 7.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9115 -158.6856 -148.5729 4.8324 0.4101 -1.4169

JOB |

Energies

Energy Value Units
SCF Done: -2117.25959476 Eh

Energy Value Units
HF -2117.2595948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5371 -0.5627 -0.0863 7.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9115 -158.6856 -148.5729 4.8324 0.4101 -1.4169

JOB |

Energies

Energy Value Units
SCF Done: -2117.25959476 Eh

Energy Value Units
HF -2117.2595948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5371 -0.5627 -0.0863 7.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9115 -158.6856 -148.5729 4.8324 0.4101 -1.4169

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2117.35312675 Eh

Energy Value Units
HF -2117.3531268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3557 -0.4540 -0.0517 7.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1627 -157.6705 -147.6735 4.8750 0.3501 -1.5895

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