GENERAL INFO

Title: diflufenican_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358404
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H11F5N2O2
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: -1490.28779694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8682 1.4486 -2.4523 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4060 -148.1117 -155.7858 -2.9312 7.3065 6.5955

JOB |

Energies

Energy Value Units
SCF Done: -1490.28779694 Eh
Zero-point correction 0.268715 Eh
Thermal correction to Energy 0.291594 Eh
Thermal correction to Enthalpy 0.292538 Eh
Thermal correction to Gibbs Free Energy 0.210528 Eh
Sum of electronic and zero-point Energies -1490.019082 Eh
Sum of electronic and thermal Energies -1489.996203 Eh
Sum of electronic and thermal Enthalpies -1489.995259 Eh
Sum of electronic and thermal Free Energies -1490.077269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8682 1.4486 -2.4523 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4060 -148.1117 -155.7858 -2.9312 7.3065 6.5955

JOB |

Energies

Energy Value Units
SCF Done: -1490.28779694 Eh

Energy Value Units
HF -1490.2877969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8682 1.4486 -2.4523 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4060 -148.1117 -155.7858 -2.9312 7.3065 6.5955

JOB |

Energies

Energy Value Units
SCF Done: -1490.28779694 Eh

Energy Value Units
HF -1490.2877969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8682 1.4486 -2.4523 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4060 -148.1117 -155.7858 -2.9312 7.3065 6.5955

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.38950220 Eh

Energy Value Units
HF -1490.3895022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 1.2588 -2.3689 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6827 -147.8480 -155.1961 -3.2706 6.8741 6.2688

Report data Creative Commons License
This HTML file Creative Commons License