GENERAL INFO

Title: Flufenoxuron_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344307
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: -2201.88693737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5235 1.1180 0.2931 8.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9516 -199.3226 -201.4126 -18.4159 -0.7799 -1.2380

JOB |

Energies

Energy Value Units
SCF Done: -2201.88693737 Eh
Zero-point correction 0.289712 Eh
Thermal correction to Energy 0.317843 Eh
Thermal correction to Enthalpy 0.318787 Eh
Thermal correction to Gibbs Free Energy 0.222993 Eh
Sum of electronic and zero-point Energies -2201.597226 Eh
Sum of electronic and thermal Energies -2201.569094 Eh
Sum of electronic and thermal Enthalpies -2201.568150 Eh
Sum of electronic and thermal Free Energies -2201.663944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5235 1.1180 0.2931 8.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9516 -199.3226 -201.4126 -18.4159 -0.7799 -1.2380

JOB |

Energies

Energy Value Units
SCF Done: -2201.88693737 Eh

Energy Value Units
HF -2201.8869374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5235 1.1180 0.2931 8.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9516 -199.3226 -201.4126 -18.4159 -0.7799 -1.2380

JOB |

Energies

Energy Value Units
SCF Done: -2201.88693737 Eh

Energy Value Units
HF -2201.8869374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5235 1.1180 0.2931 8.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9516 -199.3226 -201.4126 -18.4159 -0.7799 -1.2380

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2202.01247642 Eh

Energy Value Units
HF -2202.0124764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3406 1.0703 0.1918 8.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2883 -197.7846 -200.1825 -17.6316 -0.6734 -1.0536

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