GENERAL INFO

Title: flupoxam_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293808
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14ClF5N4O2
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: -2061.85545034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4140 -0.3045 4.4973 5.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5435 -170.5251 -186.9071 15.7131 -7.0741 4.5769

JOB |

Energies

Energy Value Units
SCF Done: -2061.85545034 Eh
Zero-point correction 0.315649 Eh
Thermal correction to Energy 0.342963 Eh
Thermal correction to Enthalpy 0.343907 Eh
Thermal correction to Gibbs Free Energy 0.253703 Eh
Sum of electronic and zero-point Energies -2061.539802 Eh
Sum of electronic and thermal Energies -2061.512488 Eh
Sum of electronic and thermal Enthalpies -2061.511544 Eh
Sum of electronic and thermal Free Energies -2061.601748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4140 -0.3045 4.4973 5.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5435 -170.5251 -186.9071 15.7131 -7.0741 4.5769

JOB |

Energies

Energy Value Units
SCF Done: -2061.85545034 Eh

Energy Value Units
HF -2061.8554503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4140 -0.3045 4.4973 5.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5435 -170.5251 -186.9071 15.7131 -7.0741 4.5769

JOB |

Energies

Energy Value Units
SCF Done: -2061.85545034 Eh

Energy Value Units
HF -2061.8554503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4140 -0.3045 4.4973 5.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5435 -170.5251 -186.9071 15.7131 -7.0741 4.5769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.96976890 Eh

Energy Value Units
HF -2061.9697689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3868 -0.3872 4.3533 5.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4498 -169.9538 -185.8661 15.2903 -7.1991 4.3379

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