GENERAL INFO

Title: diflufenican_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278221
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: -1490.28785311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7273 1.1920 2.3469 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7174 -147.1620 -156.0888 -2.3457 -6.7471 -6.3615

JOB |

Energies

Energy Value Units
SCF Done: -1490.28785311 Eh
Zero-point correction 0.268737 Eh
Thermal correction to Energy 0.291610 Eh
Thermal correction to Enthalpy 0.292554 Eh
Thermal correction to Gibbs Free Energy 0.210660 Eh
Sum of electronic and zero-point Energies -1490.019116 Eh
Sum of electronic and thermal Energies -1489.996243 Eh
Sum of electronic and thermal Enthalpies -1489.995299 Eh
Sum of electronic and thermal Free Energies -1490.077194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7273 1.1920 2.3469 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7174 -147.1620 -156.0888 -2.3457 -6.7470 -6.3615

JOB |

Energies

Energy Value Units
SCF Done: -1490.28785311 Eh

Energy Value Units
HF -1490.2878531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7273 1.1920 2.3469 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7174 -147.1620 -156.0888 -2.3457 -6.7471 -6.3615

JOB |

Energies

Energy Value Units
SCF Done: -1490.28785311 Eh

Energy Value Units
HF -1490.2878531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7273 1.1920 2.3469 2.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7174 -147.1620 -156.0888 -2.3457 -6.7471 -6.3615

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.38954097 Eh

Energy Value Units
HF -1490.389541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7609 1.0086 2.2624 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9861 -146.9267 -155.4700 -2.6906 -6.3362 -6.0235

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