GENERAL INFO

Title: flufenacet_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369478
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: -1653.97427533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9375 -0.4861 -1.5859 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8939 -155.8283 -140.6715 7.3170 -2.0680 -3.5396

JOB |

Energies

Energy Value Units
SCF Done: -1653.97427533 Eh
Zero-point correction 0.263885 Eh
Thermal correction to Energy 0.286148 Eh
Thermal correction to Enthalpy 0.287092 Eh
Thermal correction to Gibbs Free Energy 0.207738 Eh
Sum of electronic and zero-point Energies -1653.710390 Eh
Sum of electronic and thermal Energies -1653.688127 Eh
Sum of electronic and thermal Enthalpies -1653.687183 Eh
Sum of electronic and thermal Free Energies -1653.766537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9375 -0.4861 -1.5859 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8939 -155.8283 -140.6715 7.3170 -2.0680 -3.5396

JOB |

Energies

Energy Value Units
SCF Done: -1653.97427533 Eh

Energy Value Units
HF -1653.9742753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9375 -0.4861 -1.5859 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8939 -155.8283 -140.6715 7.3170 -2.0680 -3.5396

JOB |

Energies

Energy Value Units
SCF Done: -1653.97427533 Eh

Energy Value Units
HF -1653.9742753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9375 -0.4861 -1.5859 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8939 -155.8283 -140.6715 7.3170 -2.0680 -3.5396

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1654.06785531 Eh

Energy Value Units
HF -1654.0678553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8332 -0.4100 -1.5594 4.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5811 -154.6420 -139.9363 6.7710 -2.1234 -3.3698

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