GENERAL INFO

Title: Hexaflumuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344294
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H8Cl2F6N2O3
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: -2469.70992867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1707 0.2883 1.3269 8.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7458 -187.6488 -178.6825 1.9604 7.2486 -1.0335

JOB |

Energies

Energy Value Units
SCF Done: -2469.70992867 Eh
Zero-point correction 0.228602 Eh
Thermal correction to Energy 0.254434 Eh
Thermal correction to Enthalpy 0.255379 Eh
Thermal correction to Gibbs Free Energy 0.167382 Eh
Sum of electronic and zero-point Energies -2469.481326 Eh
Sum of electronic and thermal Energies -2469.455494 Eh
Sum of electronic and thermal Enthalpies -2469.454550 Eh
Sum of electronic and thermal Free Energies -2469.542546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1707 0.2883 1.3269 8.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7458 -187.6488 -178.6825 1.9604 7.2486 -1.0335

JOB |

Energies

Energy Value Units
SCF Done: -2469.70992867 Eh

Energy Value Units
HF -2469.7099287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1707 0.2883 1.3269 8.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7458 -187.6488 -178.6825 1.9604 7.2486 -1.0335

JOB |

Energies

Energy Value Units
SCF Done: -2469.70992867 Eh

Energy Value Units
HF -2469.7099287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1707 0.2883 1.3269 8.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7458 -187.6488 -178.6825 1.9604 7.2486 -1.0335

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2469.82712935 Eh

Energy Value Units
HF -2469.8271294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9338 0.3083 1.2655 8.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5495 -186.4857 -177.3842 1.9545 6.5899 -1.2707

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