GENERAL INFO

Title: Flufenoxuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344308
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: -2201.88661283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6871 -1.2604 -0.5965 5.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3382 -202.9407 -189.3452 -18.9515 14.9901 1.8743

JOB |

Energies

Energy Value Units
SCF Done: -2201.88661283 Eh
Zero-point correction 0.289650 Eh
Thermal correction to Energy 0.317751 Eh
Thermal correction to Enthalpy 0.318695 Eh
Thermal correction to Gibbs Free Energy 0.224163 Eh
Sum of electronic and zero-point Energies -2201.596963 Eh
Sum of electronic and thermal Energies -2201.568862 Eh
Sum of electronic and thermal Enthalpies -2201.567918 Eh
Sum of electronic and thermal Free Energies -2201.662450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6871 -1.2604 -0.5965 5.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3383 -202.9407 -189.3452 -18.9515 14.9901 1.8743

JOB |

Energies

Energy Value Units
SCF Done: -2201.88661283 Eh

Energy Value Units
HF -2201.8866128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6871 -1.2604 -0.5965 5.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3383 -202.9407 -189.3452 -18.9516 14.9901 1.8743

JOB |

Energies

Energy Value Units
SCF Done: -2201.88661283 Eh

Energy Value Units
HF -2201.8866128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6871 -1.2604 -0.5965 5.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3383 -202.9407 -189.3452 -18.9515 14.9901 1.8743

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2202.01233687 Eh

Energy Value Units
HF -2202.0123369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5254 -1.1338 -0.6282 5.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3802 -201.2493 -188.4679 -18.2324 14.3823 1.8126

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