GENERAL INFO

Title: diflufenican_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358402
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: -1490.28779696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8667 1.4483 2.4529 2.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4117 -148.1070 -155.7893 2.9309 7.3007 -6.5929

JOB |

Energies

Energy Value Units
SCF Done: -1490.28779696 Eh
Zero-point correction 0.268716 Eh
Thermal correction to Energy 0.291595 Eh
Thermal correction to Enthalpy 0.292539 Eh
Thermal correction to Gibbs Free Energy 0.210544 Eh
Sum of electronic and zero-point Energies -1490.019081 Eh
Sum of electronic and thermal Energies -1489.996202 Eh
Sum of electronic and thermal Enthalpies -1489.995258 Eh
Sum of electronic and thermal Free Energies -1490.077253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8667 1.4483 2.4529 2.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4117 -148.1070 -155.7893 2.9309 7.3007 -6.5929

JOB |

Energies

Energy Value Units
SCF Done: -1490.28779696 Eh

Energy Value Units
HF -1490.287797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8667 1.4483 2.4529 2.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4117 -148.1070 -155.7893 2.9309 7.3007 -6.5929

JOB |

Energies

Energy Value Units
SCF Done: -1490.28779696 Eh

Energy Value Units
HF -1490.287797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8667 1.4483 2.4529 2.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4117 -148.1070 -155.7893 2.9309 7.3007 -6.5929

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.38950238 Eh

Energy Value Units
HF -1490.3895024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9013 1.2584 2.3695 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6881 -147.8434 -155.1994 3.2704 6.8687 -6.2662

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