GENERAL INFO

Title: Flufenoxuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344309
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H11ClF6N2O3
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: -2201.88662674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5509 -1.0882 -0.6233 5.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5784 -203.4348 -189.3091 -20.4840 15.0072 1.7290

JOB |

Energies

Energy Value Units
SCF Done: -2201.88662674 Eh
Zero-point correction 0.289640 Eh
Thermal correction to Energy 0.317745 Eh
Thermal correction to Enthalpy 0.318689 Eh
Thermal correction to Gibbs Free Energy 0.224052 Eh
Sum of electronic and zero-point Energies -2201.596987 Eh
Sum of electronic and thermal Energies -2201.568882 Eh
Sum of electronic and thermal Enthalpies -2201.567937 Eh
Sum of electronic and thermal Free Energies -2201.662575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5509 -1.0882 -0.6233 5.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5785 -203.4348 -189.3091 -20.4840 15.0072 1.7290

JOB |

Energies

Energy Value Units
SCF Done: -2201.88662674 Eh

Energy Value Units
HF -2201.8866267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5509 -1.0882 -0.6233 5.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5784 -203.4348 -189.3091 -20.4840 15.0072 1.7290

JOB |

Energies

Energy Value Units
SCF Done: -2201.88662674 Eh

Energy Value Units
HF -2201.8866267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5509 -1.0882 -0.6233 5.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5784 -203.4348 -189.3091 -20.4840 15.0072 1.7290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2202.01234991 Eh

Energy Value Units
HF -2202.0123499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3908 -0.9617 -0.6541 5.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6156 -201.7480 -188.4325 -19.7529 14.4039 1.6839

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