GENERAL INFO

Title: florpyrauxifen_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244913
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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: -1955.82255583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8579 -1.0899 -0.3372 1.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7267 -122.6851 -138.4439 -9.2780 -13.6531 -3.4199

JOB |

Energies

Energy Value Units
SCF Done: -1955.82255583 Eh
Zero-point correction 0.196393 Eh
Thermal correction to Energy 0.216922 Eh
Thermal correction to Enthalpy 0.217866 Eh
Thermal correction to Gibbs Free Energy 0.145033 Eh
Sum of electronic and zero-point Energies -1955.626163 Eh
Sum of electronic and thermal Energies -1955.605634 Eh
Sum of electronic and thermal Enthalpies -1955.604690 Eh
Sum of electronic and thermal Free Energies -1955.677523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8579 -1.0899 -0.3372 1.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7267 -122.6851 -138.4439 -9.2780 -13.6531 -3.4199

JOB |

Energies

Energy Value Units
SCF Done: -1955.82255583 Eh

Energy Value Units
HF -1955.8225558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8579 -1.0899 -0.3372 1.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7267 -122.6851 -138.4439 -9.2780 -13.6531 -3.4199

JOB |

Energies

Energy Value Units
SCF Done: -1955.82255583 Eh

Energy Value Units
HF -1955.8225558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8579 -1.0899 -0.3372 1.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7267 -122.6851 -138.4439 -9.2780 -13.6531 -3.4199

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1955.90638041 Eh

Energy Value Units
HF -1955.9063804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7279 -1.2225 -0.4212 1.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5393 -122.2872 -137.9267 -8.5718 -13.1978 -3.2994

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