GENERAL INFO

Title: Flufenoxuron_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344306
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: -2201.88693021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5559 0.6738 0.9539 8.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0904 -199.9141 -201.2132 -15.3742 -6.2121 1.6499

JOB |

Energies

Energy Value Units
SCF Done: -2201.88693021 Eh
Zero-point correction 0.289716 Eh
Thermal correction to Energy 0.317846 Eh
Thermal correction to Enthalpy 0.318790 Eh
Thermal correction to Gibbs Free Energy 0.223039 Eh
Sum of electronic and zero-point Energies -2201.597214 Eh
Sum of electronic and thermal Energies -2201.569084 Eh
Sum of electronic and thermal Enthalpies -2201.568140 Eh
Sum of electronic and thermal Free Energies -2201.663892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5559 0.6738 0.9539 8.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0904 -199.9141 -201.2132 -15.3742 -6.2121 1.6499

JOB |

Energies

Energy Value Units
SCF Done: -2201.88693021 Eh

Energy Value Units
HF -2201.8869302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5559 0.6738 0.9539 8.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0904 -199.9141 -201.2132 -15.3742 -6.2121 1.6499

JOB |

Energies

Energy Value Units
SCF Done: -2201.88693021 Eh

Energy Value Units
HF -2201.8869302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5559 0.6738 0.9539 8.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0904 -199.9141 -201.2132 -15.3742 -6.2121 1.6499

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2202.01247006 Eh

Energy Value Units
HF -2202.0124701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3757 0.6601 0.8364 8.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3409 -198.4654 -199.9452 -14.5349 -5.8031 1.5452

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