GENERAL INFO

Title: flufenacet_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369480
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F4N3O2S
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: -1653.97427534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9369 -0.4855 -1.5866 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8893 -155.8359 -140.6701 -7.3178 2.0682 -3.5390

JOB |

Energies

Energy Value Units
SCF Done: -1653.97427534 Eh
Zero-point correction 0.263885 Eh
Thermal correction to Energy 0.286147 Eh
Thermal correction to Enthalpy 0.287091 Eh
Thermal correction to Gibbs Free Energy 0.207746 Eh
Sum of electronic and zero-point Energies -1653.710390 Eh
Sum of electronic and thermal Energies -1653.688128 Eh
Sum of electronic and thermal Enthalpies -1653.687184 Eh
Sum of electronic and thermal Free Energies -1653.766529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9369 -0.4855 -1.5866 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8893 -155.8359 -140.6701 -7.3178 2.0682 -3.5390

JOB |

Energies

Energy Value Units
SCF Done: -1653.97427534 Eh

Energy Value Units
HF -1653.9742753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9369 -0.4855 -1.5866 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8894 -155.8359 -140.6701 -7.3178 2.0682 -3.5390

JOB |

Energies

Energy Value Units
SCF Done: -1653.97427534 Eh

Energy Value Units
HF -1653.9742753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9369 -0.4855 -1.5866 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8894 -155.8359 -140.6701 -7.3178 2.0682 -3.5390

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1654.06785542 Eh

Energy Value Units
HF -1654.0678554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8326 -0.4094 -1.5600 4.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5766 -154.6492 -139.9349 -6.7720 2.1235 -3.3690

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