GENERAL INFO

Title: Noviflumuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344251
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H7Cl2F9N2O3
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: -2806.84291964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8530 -0.5091 1.1997 7.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2266 -209.9403 -198.5593 -7.8809 -6.4512 2.8534

JOB |

Energies

Energy Value Units
SCF Done: -2806.84291964 Eh
Zero-point correction 0.232667 Eh
Thermal correction to Energy 0.262141 Eh
Thermal correction to Enthalpy 0.263085 Eh
Thermal correction to Gibbs Free Energy 0.166621 Eh
Sum of electronic and zero-point Energies -2806.610252 Eh
Sum of electronic and thermal Energies -2806.580779 Eh
Sum of electronic and thermal Enthalpies -2806.579835 Eh
Sum of electronic and thermal Free Energies -2806.676299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8530 -0.5091 1.1997 7.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2266 -209.9403 -198.5593 -7.8809 -6.4512 2.8534

JOB |

Energies

Energy Value Units
SCF Done: -2806.84291964 Eh

Energy Value Units
HF -2806.8429196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8530 -0.5091 1.1997 7.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2266 -209.9403 -198.5593 -7.8809 -6.4512 2.8534

JOB |

Energies

Energy Value Units
SCF Done: -2806.84291964 Eh

Energy Value Units
HF -2806.8429196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8530 -0.5091 1.1997 7.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2266 -209.9403 -198.5593 -7.8809 -6.4512 2.8534

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2806.98254656 Eh

Energy Value Units
HF -2806.9825466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6825 -0.4093 1.0882 7.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1100 -208.3260 -197.0895 -7.6158 -6.1190 2.9354

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